[gmx-developers] reading velocity in gmx_msd.c
Gaurav Goel
gauravgoeluta at gmail.com
Mon May 24 20:26:02 CEST 2010
David and others... thanks for your help. I was reading traj.xtc which
did not had velocities and hence the error! I apologize for wasting
your time. But, I still learned quite a few importnat things,
especially how to debug gromacs code.
Thanks,
Gaurav
On Mon, May 24, 2010 at 1:38 PM, David van der Spoel
<spoel at xray.bmc.uu.se> wrote:
> On 5/24/10 5:07 PM, Gaurav Goel wrote:
>>
>> (gdb) where
>> #0 0x0000003e2b482b6b in memcpy () from /lib64/libc.so.6
>> #1 0x0000000000403992 in corr_loop ()
>> #2 0x00000000004066df in do_corr ()
>> #3 0x0000000000407f84 in gmx_visco ()
>> #4 0x000000000040226b in main ()
>>
>>
>
> You need to
> cd src/tools
> make clean
> make CFLAGS=-g install
> in order to be able to debug.
>>
>> -Gaurav
>>
>> On Mon, May 24, 2010 at 11:01 AM, David van der Spoel
>> <spoel at xray.bmc.uu.se> wrote:
>>
>>>
>>> On 2010-05-24 16.47, Gaurav Goel wrote:
>>>
>>>>
>>>> I had allocated memory for both v and va using
>>>> snew(v[prev],natoms);
>>>>
>>>> and
>>>> snew(va[0],this->ncoords);
>>>> snew(va[1],this->ncoords);
>>>>
>>>> Results from the DEBUG script:
>>>>
>>>> $: more DEBUG
>>>> #!/bin/bash -f
>>>> xterm -e gdb -x gdb_cmds
>>>> /home/gxg133/Download/gromacs-4.0.5/src/tools/g_visco
>>>>
>>>> $: more gdb_cmds
>>>> break _gmx_error
>>>> break gmx_visco
>>>> run
>>>>
>>>> $: ./DEBUG
>>>>
>>>> Breakpoint 1 at 0x411670
>>>> Breakpoint 2 at 0x4079f0
>>>>
>>>> Breakpoint 2, 0x00000000004079f0 in gmx_visco ()
>>>> Missing separate debuginfos, use: debuginfo-install
>>>> e2fsprogs-libs-1.41.4-12.fc11.x86_64 glibc-2.10.2-1.x86_64
>>>> libICE-1.0.4-7.fc11.x86_64 libSM-1.1.0-4.fc11.x86_64
>>>> libX11-1.2.2-1.fc11.x86_64 libXau-1.0.4-5.fc11.x86_64
>>>> libxcb-1.2-5.fc11.x86_64
>>>>
>>>> (gdb) n
>>>> Single stepping until exit from function gmx_visco,
>>>> which has no line number information.
>>>> :-) G R O M A C S (-:
>>>>
>>>> GRoups of Organic Molecules in ACtion for Science
>>>>
>>>> :-) VERSION 4.0.5 (-
>>>> .....
>>>> .....
>>>>
>>>> Group 0 ( System) has 2160 elements
>>>> Group 1 ( Si1) has 720 elements
>>>> Group 2 ( O1) has 1440 elements
>>>> Select a group: 1
>>>> Selected 1: 'Si1'
>>>> Reading frame 0 time 0.000
>>>> Program received signal SIGSEGV, Segmentation fault.
>>>> 0x0000003e2b482b6b in memcpy () from /lib64/libc.so.6
>>>> ----------------------
>>>>
>>>> So it seems the error is happening in "memcpy()". Any suggestions on
>>>> how I proceed from here?
>>>>
>>>>
>>>
>>> In an interactive debugger session you go up up up until you can see
>>> where
>>> it is going wrong (or type "where").
>>>
>>>
>>>
>>>>
>>>> -Gaurav
>>>>
>>>> On Sat, May 22, 2010 at 10:44 AM, Mark Abraham<mark.abraham at anu.edu.au>
>>>> wrote:
>>>>
>>>>>
>>>>> ----- Original Message -----
>>>>> From: David van der Spoel<spoel at xray.bmc.uu.se>
>>>>> Date: Sunday, May 23, 2010 0:08
>>>>> Subject: Re: [gmx-developers] reading velocity in gmx_msd.c
>>>>> To: Discussion list for GROMACS development<gmx-developers at gromacs.org>
>>>>>
>>>>>
>>>>>>
>>>>>> On 2010-05-22 15.56, Gaurav Goel wrote:
>>>>>>
>>>>>>>
>>>>>>> I've not used the debugger. I located the error point by
>>>>>>>
>>>>>>
>>>>>> writing to
>>>>>>
>>>>>>>
>>>>>>> stdout from different blocks in the code.
>>>>>>>
>>>>>
>>>>> That works for a while, but what you really want to know is whether
>>>>> there's memory allocated for v, which a debugger will tell you right
>>>>> away.
>>>>> If you look back at the code for xa, there's an if statement regarding
>>>>> bMol
>>>>> that allocates xa or not. You probably didn't do that for va.
>>>>>
>>>>> Mark
>>>>>
>>>>>
>>>>>>
>>>>>> did you allocate memory for the velocities?
>>>>>>
>>>>>>>
>>>>>>> I'm using v. 4.0.5.
>>>>>>>
>>>>>>> Goal: Calculate viscosity with an analogous mean-squared displacement
>>>>>>> method since it converges much faster. So, I need to practically
>>>>>>> repeat the diffusivity calculation except that [r_i(t) -
>>>>>>>
>>>>>>
>>>>>> r_i(0)]**2 is
>>>>>>
>>>>>>>
>>>>>>> replaced by [r_ix(t)*p_iy(t) - r_ix(0)p_iy(0)]**2. This method
>>>>>>> converges much faster... advantages and constraints on
>>>>>>>
>>>>>>
>>>>>> application of
>>>>>>
>>>>>>>
>>>>>>> this method are in Phys. Rev. A, 43(8), 4289 (1991).
>>>>>>>
>>>>>>> Diff against the code:
>>>>>>> -----------------
>>>>>>> 1d0
>>>>>>> < /*
>>>>>>> 75a75
>>>>>>>
>>>>>>>>
>>>>>>>> rvec **v0;
>>>>>>>>
>>>>>>>
>>>>>>> 83c83
>>>>>>> < typedef real t_calc_func(t_corr
>>>>>>>
>>>>>>
>>>>>> *,int,atom_id[],int,rvec[],rvec,bool,matrix);>---
>>>>>>
>>>>>>>>
>>>>>>>> typedef real t_calc_func(t_corr
>>>>>>>>
>>>>>>
>>>>>> *,int,atom_id[],int,rvec[],rvec[],rvec,bool,matrix);>111a112
>>>>>>
>>>>>>>>
>>>>>>>> this-
>>>>>>>>
>>>>>>>
>>>>>>> v0 = NULL;
>>>>>>> 153c154
>>>>>>> < for(i=0; (i<this->nrestart); i++)
>>>>>>> ---
>>>>>>>
>>>>>>>>
>>>>>>>> for(i=0; (i<this->nrestart); i++) {
>>>>>>>>
>>>>>>>
>>>>>>> 154a156,157
>>>>>>>
>>>>>>>>
>>>>>>>> sfree(this->v0[i]);
>>>>>>>> }
>>>>>>>>
>>>>>>>
>>>>>>> 155a159
>>>>>>>
>>>>>>>>
>>>>>>>> sfree(this->v0);
>>>>>>>>
>>>>>>>
>>>>>>> 195c199
>>>>>>> < static void calc_corr(t_corr *this,int nr,int
>>>>>>>
>>>>>>
>>>>>> nx,atom_id index[],rvec xc[],
>>>>>>
>>>>>>>
>>>>>>> ---
>>>>>>>
>>>>>>>>
>>>>>>>> static void calc_corr(t_corr *this,int nr,int nx,atom_id
>>>>>>>>
>>>>>>
>>>>>> index[],rvec xc[],rvec vc[],
>>>>>>
>>>>>>>
>>>>>>> 206a211
>>>>>>>
>>>>>>>>
>>>>>>>> memcpy(this->v0[this-
>>>>>>>>
>>>>>>>
>>>>>>> nlast],vc,this->ncoords*sizeof(vc[0]));
>>>>>>> 222c227
>>>>>>> < g =
>>>>>>>
>>>>>>
>>>>>> calc1(this,nx,index,nx0,xc,dcom,bTen,mat);>---
>>>>>>
>>>>>>>>
>>>>>>>> g =
>>>>>>>>
>>>>>>
>>>>>> calc1(this,nx,index,nx0,xc,vc,dcom,bTen,mat);>235c240
>>>>>>
>>>>>>>
>>>>>>> < static real calc1_norm(t_corr *this,int nx,atom_id
>>>>>>>
>>>>>>
>>>>>> index[],int nx0,rvec xc[],
>>>>>>
>>>>>>>
>>>>>>> ---
>>>>>>>
>>>>>>>>
>>>>>>>> static real calc1_norm(t_corr *this,int nx,atom_id index[],int
>>>>>>>>
>>>>>>
>>>>>> nx0,rvec xc[],rvec vc[],
>>>>>>
>>>>>>>
>>>>>>> 306c311
>>>>>>> < static real calc_one_mw(t_corr *this,int ix,int
>>>>>>>
>>>>>>
>>>>>> nx0,rvec xc[],real *tm,
>>>>>>
>>>>>>>
>>>>>>> ---
>>>>>>>
>>>>>>>>
>>>>>>>> static real calc_one_mw(t_corr *this,int ix,int nx0,rvec
>>>>>>>>
>>>>>>
>>>>>> xc[],rvec vc[],real *tm,
>>>>>>
>>>>>>>
>>>>>>> 350c355
>>>>>>> < static real calc1_mw(t_corr *this,int nx,atom_id
>>>>>>>
>>>>>>
>>>>>> index[],int nx0,rvec xc[],
>>>>>>
>>>>>>>
>>>>>>> ---
>>>>>>>
>>>>>>>>
>>>>>>>> static real calc1_mw(t_corr *this,int nx,atom_id index[],int
>>>>>>>>
>>>>>>
>>>>>> nx0,rvec xc[],rvec vc[],
>>>>>>
>>>>>>>
>>>>>>> 359c364
>>>>>>> < g +=
>>>>>>>
>>>>>>
>>>>>> calc_one_mw(this,index[i],nx0,xc,&tm,dcom,bTen,mat);>---
>>>>>>
>>>>>>>>
>>>>>>>> g +=
>>>>>>>>
>>>>>>
>>>>>> calc_one_mw(this,index[i],nx0,xc,vc,&tm,dcom,bTen,mat);>429c434
>>>>>>
>>>>>>>
>>>>>>> < static real calc1_mol(t_corr *this,int nx,atom_id
>>>>>>>
>>>>>>
>>>>>> index[],int nx0,rvec xc[],
>>>>>>
>>>>>>>
>>>>>>> ---
>>>>>>>
>>>>>>>>
>>>>>>>> static real calc1_mol(t_corr *this,int nx,atom_id index[],int
>>>>>>>>
>>>>>>
>>>>>> nx0,rvec xc[],rvec vc[],
>>>>>>
>>>>>>>
>>>>>>> 440c445
>>>>>>> < g =
>>>>>>>
>>>>>>
>>>>>> calc_one_mw(this,i,nx0,xc,&mm,dcom,bTen,mat);>---
>>>>>>
>>>>>>>>
>>>>>>>> g =
>>>>>>>>
>>>>>>
>>>>>> calc_one_mw(this,i,nx0,xc,vc,&mm,dcom,bTen,mat);>529a535
>>>>>>
>>>>>>>>
>>>>>>>>
>>>>>>
>>>>>> rvec *v[2],*va[2];
>>>>>>
>>>>>>>
>>>>>>> 536c542,543
>>>>>>> < natoms = read_first_x(&status,fn,&this-
>>>>>>> t0,&(x[cur]),box);>---
>>>>>>>
>>>>>>>>
>>>>>>>> natoms = read_first_xv(&status,fn,&this-
>>>>>>>>
>>>>>>>
>>>>>>> t0,&(x[cur]),&(v[cur]),box);>>
>>>>>>> 545c552
>>>>>>> <
>>>>>>> ---
>>>>>>>
>>>>>>>>
>>>>>>>> snew(v[prev],natoms);
>>>>>>>>
>>>>>>>
>>>>>>> 549a557,558
>>>>>>>
>>>>>>>>
>>>>>>>> snew(va[0],this->ncoords);
>>>>>>>> snew(va[1],this->ncoords);
>>>>>>>>
>>>>>>>
>>>>>>> 553a563,564
>>>>>>>
>>>>>>>>
>>>>>>>> va[0] = v[0];
>>>>>>>> va[1] = v[1];
>>>>>>>>
>>>>>>>
>>>>>>> 575d585
>>>>>>> <
>>>>>>> 577a588,591
>>>>>>>
>>>>>>>>
>>>>>>>> srenew(this->v0,this-
>>>>>>>>
>>>>>>>
>>>>>>> nrestart);>> snew(this-
>>>>>>> v0[this->nrestart-1],this->ncoords);
>>>>>>>
>>>>>>>>
>>>>>>>>
>>>>>>>
>>>>>>> 615a630
>>>>>>>
>>>>>>>>
>>>>>>>>
>>>>>>
>>>>>> memcpy(va[prev],va[cur],this->ncoords*sizeof(va[prev][0]));
>>>>>>
>>>>>>>
>>>>>>> 628c643,644
>>>>>>> <
>>>>>>> ---
>>>>>>>
>>>>>>>>
>>>>>>>>
>>>>>>>
>>>>>>> 631a648
>>>>>>>
>>>>>>>>
>>>>>>>>
>>>>>>>
>>>>>>> 635c652,653
>>>>>>> <
>>>>>>>
>>>>>>
>>>>>> calc_corr(this,i,gnx[i],index[i],xa[cur],bRmCOMM,com,calc1,bTen);>---
>>>>>>
>>>>>>>>
>>>>>>>>
>>>>>>
>>>>>>
>>>>>> calc_corr(this,i,gnx[i],index[i],xa[cur],va[cur],bRmCOMM,com,calc1,bTen);>641c659
>>>>>>
>>>>>>>
>>>>>>> < } while
>>>>>>>
>>>>>>
>>>>>> (read_next_x(status,&t,natoms,x[cur],box));>---
>>>>>>
>>>>>>>>
>>>>>>>> } while
>>>>>>>>
>>>>>>
>>>>>> (read_next_xv(status,&t,natoms,x[cur],v[cur],box));>905a924,925
>>>>>>
>>>>>>>>
>>>>>>>>
>>>>>>>
>>>>>>> 946c966
>>>>>>> <
>>>>>>> ---
>>>>>>>
>>>>>>>>
>>>>>>>>
>>>>>>>
>>>>>>> --------------------------------------------------------
>>>>>>>
>>>>>>> -Gaurav
>>>>>>>
>>>>>>> On Fri, May 21, 2010 at 8:30 PM, Mark
>>>>>>>
>>>>>>
>>>>>> Abraham<mark.abraham at anu.edu.au> wrote:
>>>>>>
>>>>>>>>
>>>>>>>> Did you use a debugger to find out why your segfault is arising?
>>>>>>>>
>>>>>>>> What GROMACS version are you using?
>>>>>>>>
>>>>>>>> A diff against the code with a few lines of context is much
>>>>>>>>
>>>>>>
>>>>>> easier for us to understand, if we need to look at your code :-)
>>>>>>
>>>>>>>>
>>>>>>>> I think I know what the problem is, but you haven't given
>>>>>>>>
>>>>>>
>>>>>> enough information for me to be sure :-)
>>>>>>
>>>>>>>>
>>>>>>>> Mark
>>>>>>>>
>>>>>>>> ----- Original Message -----
>>>>>>>> From: Gaurav Goel<gauravgoeluta at gmail.com>
>>>>>>>> Date: Saturday, May 22, 2010 6:18
>>>>>>>> Subject: Re: [gmx-developers] reading velocity in gmx_msd.c
>>>>>>>> To: Discussion list for GROMACS development<gmx-
>>>>>>>>
>>>>>>
>>>>>> developers at gromacs.org>>>
>>>>>>
>>>>>>>>>
>>>>>>>>> **************Please ignore the previous mail... I accidentally
>>>>>>>>> pressed enter before completing the mail***************
>>>>>>>>>
>>>>>>>>>
>>>>>>>>> To be able to read velocities in g_msd I decided to do the
>>>>>>>>>
>>>>>>
>>>>>> following:>>>
>>>>>>
>>>>>>>>>
>>>>>>>>> 1. Add the following lines to src/gmxlib/trxio.c
>>>>>>>>>
>>>>>>>>> int read_first_xv(int *status,char *fn,
>>>>>>>>> real *t,rvec **x, rvec **v,matrix box)
>>>>>>>>> {
>>>>>>>>> t_trxframe fr;
>>>>>>>>>
>>>>>>>>> read_first_frame(status,fn,&fr,TRX_NEED_X | TRX_NEED_V);
>>>>>>>>> if (*status>= nxframe) {
>>>>>>>>> nxframe = *status+1;
>>>>>>>>> srenew(xframe,nxframe);
>>>>>>>>> }
>>>>>>>>> xframe[*status] = fr;
>>>>>>>>> *t = xframe[*status].time;
>>>>>>>>> *x = xframe[*status].x;
>>>>>>>>> *v = xframe[*status].v;
>>>>>>>>> copy_mat(xframe[*status].box,box);
>>>>>>>>>
>>>>>>>>> return xframe[*status].natoms;
>>>>>>>>> }
>>>>>>>>>
>>>>>>>>>
>>>>>>>>> bool read_next_xv(int status,real *t, int natoms, rvec x[], rvec
>>>>>>>>> v[], matrix box
>>>>>>>>> )
>>>>>>>>> {
>>>>>>>>> bool bRet;
>>>>>>>>>
>>>>>>>>> xframe[status].x = x;
>>>>>>>>> xframe[status].v = v;
>>>>>>>>> bRet = read_next_frame(status,&xframe[status]);
>>>>>>>>> *t = xframe[status].time;
>>>>>>>>> copy_mat(xframe[status].box,box);
>>>>>>>>>
>>>>>>>>> return bRet;
>>>>>>>>> }
>>>>>>>>>
>>>>>>>>> 2. Add the following lines to /include/statutil.h
>>>>>>>>> extern int read_first_xv(int *status,char *fn,
>>>>>>>>> real *t,rvec **x, rvec **v,matrix box);
>>>>>>>>> extern bool read_next_xv(int status,real *t,int natoms,rvec x[],
>>>>>>>>> rvec v[],matrix
>>>>>>>>> box);
>>>>>>>>>
>>>>>>>>> 3. Make following changes to the gmx_msd.c subroutine:
>>>>>>>>> /*define the followign pointers*/
>>>>>>>>> rvec *v[2],*va[2];
>>>>>>>>>
>>>>>>>>> /*read x and v with these commands*/
>>>>>>>>> natoms = read_first_xv(&status,fn,&this-
>>>>>>>>>
>>>>>>>
>>>>>>> t0,&(x[cur]),&(v[cur]),box);>>>while
>>>>>>>
>>>>>>
>>>>>> (read_next_xv(status,&t,natoms,x[cur],v[cur],box));>>>
>>>>>>
>>>>>>>>>
>>>>>>>>> /*repeat the following commands as used for x*/
>>>>>>>>> snew(v[prev],natoms);
>>>>>>>>> va[0] = v[0];
>>>>>>>>> va[1] = v[1];
>>>>>>>>> srenew(this->v0,this->nrestart);
>>>>>>>>> snew(this->v0[this->nrestart-
>>>>>>>>>
>>>>>>
>>>>>> 1],this-
>>>>>>
>>>>>>>>>>
>>>>>>>>>> ncoords);
>>>>>>>>>>
>>>>>>>>>
>>>>>>>>> if (bFirst) {
>>>>>>>>>
>>>>>>>>> memcpy(xa[prev],xa[cur],this-
>>>>>>>>>
>>>>>>>>>>
>>>>>>>>>> ncoords*sizeof(xa[prev][0]));/*error point*/
>>>>>>>>>>
>>>>>>>>>
>>>>>>>>> memcpy(va[prev],va[cur],this->ncoords*sizeof(va[prev][0]));
>>>>>>>>> bFirst = False;
>>>>>>>>> }
>>>>>>>>>
>>>>>>>>> Everything compiled all right. However, when I tried to use
>>>>>>>>>
>>>>>>
>>>>>> this new
>>>>>>
>>>>>>>>>
>>>>>>>>> utility I get a
>>>>>>>>> 'segmentation fault' error at
>>>>>>>>> ***memcpy(va[prev],va[cur],this->ncoords*sizeof(va[prev][0]));****
>>>>>>>>>
>>>>>>>>
>>>>>>>>
>>>>>>>>
>>>>>>>>>
>>>>>>>>> Am I not reading the velocities properly? Is my strategy of
>>>>>>>>>
>>>>>>
>>>>>> repeating>>>everything that was done for reading positions for
>>>>>> velocities (except
>>>>>>
>>>>>>>>>
>>>>>>>>> for doing things like remove pbc) not correct?
>>>>>>>>>
>>>>>>>>> I will greatly appreciate your help.
>>>>>>>>>
>>>>>>>>> Thanks,
>>>>>>>>> Gaurav
>>>>>>>>>
>>>>>>>>> On Tue, May 18, 2010 at 5:16 PM, David van der Spoel
>>>>>>>>> <spoel at xray.bmc.uu.se> wrote:
>>>>>>>>>
>>>>>>>>>>
>>>>>>>>>> On 2010-05-18 23.10, Gaurav Goel wrote:
>>>>>>>>>>
>>>>>>>>>>>
>>>>>>>>>>> I am modifying the 'g_msd' utility to be able to calculate
>>>>>>>>>>>
>>>>>>>>>
>>>>>>>>> viscosities>> using the corresponding Einstein relationship
>>>>>>>>> according to equation
>>>>>>>>>
>>>>>>>>>>>
>>>>>>>>>>> 3.14 in Helfand E., Physical Review, 119, 1, 1960. The
>>>>>>>>>>>
>>>>>>>>>
>>>>>>>>> equation is
>>>>>>>>>
>>>>>>>>>>>
>>>>>>>>>>> similar to the mean-square displacement equation for self-
>>>>>>>>>>>
>>>>>>
>>>>>> diffusion>>>>>coefficient with the position vector 'r_i '
>>>>>> replaced by 'r_ix p_iy'
>>>>>>
>>>>>>>>>>>
>>>>>>>>>>> where p_iy is the particle momenta in y-direction.
>>>>>>>>>>>
>>>>>>>>>>> So basically I need to be able to read both position and
>>>>>>>>>>>
>>>>>>
>>>>>> velocities>>>>>from the trajectory. Presently, gmx_msd.c uses
>>>>>> 'read_first_x' and
>>>>>>
>>>>>>>>>>>
>>>>>>>>>>> 'read_next_x' to read the coordinates. Can you please comment
>>>>>>>>>>>
>>>>>>>>>
>>>>>>>>> on how I
>>>>>>>>>
>>>>>>>>>>>
>>>>>>>>>>> can modify this code to read the corresponding velocities?
>>>>>>>>>>>
>>>>>>>>>>> Any help is greatly appreciated.
>>>>>>>>>>>
>>>>>>>>>>> thanks,
>>>>>>>>>>> Gaurav
>>>>>>>>>>>
>>>>>>>>>>
>>>>>>>>>> From include/statutil.h:
>>>>>>>>>>
>>>>>>>>>> extern bool read_next_frame(const output_env_t oenv,int
>>>>>>>>>>
>>>>>>>>>
>>>>>>>>> status,t_trxframe> *fr);
>>>>>>>>>
>>>>>>>>>>
>>>>>>>>>> /* Reads the next frame which is in accordance with
>>>>>>>>>>
>>>>>>
>>>>>> fr->flags.
>>>>>>
>>>>>>>>>>
>>>>>>>>>> * Returns TRUE when succeeded, FALSE otherwise.
>>>>>>>>>> */
>>>>>>>>>>
>>>>>>>>>> Do also checkout
>>>>>>>>>> g_tcaf -h
>>>>>>>>>>
>>>>>>>>>>
>>>>>>>>>> --
>>>>>>>>>> David van der Spoel, Ph.D., Professor of Biology
>>>>>>>>>> Dept. of Cell& Molec. Biol., Uppsala University.
>>>>>>>>>> Box 596, 75124 Uppsala, Sweden. Phone: +46184714205.
>>>>>>>>>> spoel at xray.bmc.uu.se http://folding.bmc.uu.se
>>>>>>>>>> --
>>>>>>>>>> gmx-developers mailing list
>>>>>>>>>> gmx-developers at gromacs.org
>>>>>>>>>> http://lists.gromacs.org/mailman/listinfo/gmx-developers
>>>>>>>>>> Please don't post (un)subscribe requests to the list. Use the
>>>>>>>>>>
>>>>>>>>>
>>>>>>>>> www interface
>>>>>>>>>
>>>>>>>>>>
>>>>>>>>>> or send it to gmx-developers-request at gromacs.org.
>>>>>>>>>>
>>>>>>>>>>
>>>>>>>>>
>>>>>>>>> --
>>>>>>>>> gmx-developers mailing list
>>>>>>>>> gmx-developers at gromacs.org
>>>>>>>>> http://lists.gromacs.org/mailman/listinfo/gmx-developers
>>>>>>>>> Please don't post (un)subscribe requests to the list. Use the
>>>>>>>>> www interface or send it to gmx-developers-request at gromacs.org.
>>>>>>>>>
>>>>>>>>
>>>>>>>> --
>>>>>>>> gmx-developers mailing list
>>>>>>>> gmx-developers at gromacs.org
>>>>>>>> http://lists.gromacs.org/mailman/listinfo/gmx-developers
>>>>>>>> Please don't post (un)subscribe requests to the list. Use the
>>>>>>>> www interface or send it to gmx-developers-request at gromacs.org.
>>>>>>>>
>>>>>>>>
>>>>>>
>>>>>> --
>>>>>> David van der Spoel, Ph.D., Professor of Biology
>>>>>> Dept. of Cell& Molec. Biol., Uppsala University.
>>>>>> Box 596, 75124 Uppsala, Sweden. Phone: +46184714205.
>>>>>> spoel at xray.bmc.uu.se http://folding.bmc.uu.se
>>>>>> --
>>>>>> gmx-developers mailing list
>>>>>> gmx-developers at gromacs.org
>>>>>> http://lists.gromacs.org/mailman/listinfo/gmx-developers
>>>>>> Please don't post (un)subscribe requests to the list. Use the
>>>>>> www interface or send it to gmx-developers-request at gromacs.org.
>>>>>>
>>>>>
>>>>> --
>>>>> gmx-developers mailing list
>>>>> gmx-developers at gromacs.org
>>>>> http://lists.gromacs.org/mailman/listinfo/gmx-developers
>>>>> Please don't post (un)subscribe requests to the list. Use the
>>>>> www interface or send it to gmx-developers-request at gromacs.org.
>>>>>
>>>>>
>>>
>>> --
>>> David van der Spoel, Ph.D., Professor of Biology
>>> Dept. of Cell& Molec. Biol., Uppsala University.
>>> Box 596, 75124 Uppsala, Sweden. Phone: +46184714205.
>>> spoel at xray.bmc.uu.se http://folding.bmc.uu.se
>>> --
>>> gmx-developers mailing list
>>> gmx-developers at gromacs.org
>>> http://lists.gromacs.org/mailman/listinfo/gmx-developers
>>> Please don't post (un)subscribe requests to the list. Use the www
>>> interface
>>> or send it to gmx-developers-request at gromacs.org.
>>>
>>>
>
>
> --
> David.
> ________________________________________________________________________
> David van der Spoel, PhD, Professor of Biology
> Dept. of Cell and Molecular Biology, Uppsala University.
> Husargatan 3, Box 596, 75124 Uppsala, Sweden
> phone: 46 18 471 4205 fax: 46 18 511 755
> spoel at xray.bmc.uu.se spoel at gromacs.org http://xray.bmc.uu.se/~spoel
> ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
>
> --
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