[gmx-users] Fatal error: Atomtype 'K' not found!
lmao
lmao at rufus.biomed.brown.edu
Tue Oct 18 15:45:45 CEST 2005
Thanks Erik.
Mao
>
>
> --Apple-Mail-1-990028577
> Content-Transfer-Encoding: 7bit
> Content-Type: text/plain;
> charset=US-ASCII;
> delsp=yes;
> format=flowed
>
> Hi,
>
> Build one for opls - you simply shouldn't use ffgmx2 :-)
>
> It's fairly trivial - I've attached a pentadecane (15 carbons) as an
> example.
>
> Cheers,
>
> Erik
>
>
> --Apple-Mail-1-990028577
> Content-Transfer-Encoding: 7bit
> Content-Type: application/octet-stream;
> x-unix-mode=0644;
> name="pdec.gro"
> Content-Disposition: attachment;
> filename=pdec.gro
>
> Pentadecane
> 47
> 1PDEC CA 27 2.302 5.347 1.867
> 1PDEC HA1 28 2.399 5.344 1.916
> 1PDEC HA2 29 2.269 5.248 1.840
> 1PDEC HA3 25 2.315 5.423 1.738
> 1PDEC CB 30 2.196 5.409 1.958
> 1PDEC HB1 31 2.098 5.402 1.910
> 1PDEC HB2 32 2.219 5.515 1.972
> 1PDEC CC 33 2.192 5.339 2.093
> 1PDEC HC1 34 2.292 5.331 2.133
> 1PDEC HC2 35 2.153 5.238 2.081
> 1PDEC CD 36 2.105 5.416 2.190
> 1PDEC HD1 37 2.004 5.425 2.151
> 1PDEC HD2 38 2.144 5.518 2.198
> 1PDEC CE 39 2.101 5.350 2.327
> 1PDEC HE1 40 2.202 5.323 2.357
> 1PDEC HE2 41 2.042 5.259 2.324
> 1PDEC CF 42 2.044 5.446 2.429
> 1PDEC HF1 43 1.943 5.477 2.400
> 1PDEC HF2 44 2.107 5.534 2.426
> 1PDEC CG 45 2.045 5.391 2.570
> 1PDEC HG1 46 2.143 5.352 2.595
> 1PDEC HG2 47 1.974 5.309 2.577
> 1PDEC CH 48 2.007 5.502 2.668
> 1PDEC HH1 49 1.913 5.547 2.638
> 1PDEC HH2 50 2.083 5.581 2.665
> 1PDEC CI 51 1.994 5.451 2.811
> 1PDEC HI1 52 2.089 5.410 2.845
> 1PDEC HI2 53 1.921 5.370 2.815
> 1PDEC CJ 54 1.951 5.566 2.902
> 1PDEC HJ1 55 1.863 5.613 2.860
> 1PDEC HJ2 56 2.030 5.641 2.905
> 1PDEC CK 57 1.920 5.519 3.044
> 1PDEC HK1 58 2.007 5.471 3.088
> 1PDEC HK2 59 1.841 5.444 3.039
> 1PDEC CL 60 1.875 5.636 3.129
> 1PDEC HL1 61 1.792 5.683 3.079
> 1PDEC HL2 62 1.954 5.711 3.134
> 1PDEC CM 63 1.834 5.594 3.270
> 1PDEC HM1 64 1.918 5.544 3.318
> 1PDEC HM2 65 1.752 5.522 3.265
> 1PDEC CN 66 1.792 5.713 3.356
> 1PDEC HN1 67 1.871 5.788 3.357
> 1PDEC HN2 68 1.779 5.678 3.458
> 1PDEC CO 69 1.662 5.778 3.309
> 1PDEC HO1 70 1.636 5.862 3.373
> 1PDEC HO2 71 1.673 5.819 3.210
> 1PDEC HO3 72 1.580 5.706 3.309
> 100 100 100
>
>
> --Apple-Mail-1-990028577
> Content-Transfer-Encoding: 7bit
> Content-Type: application/octet-stream;
> x-unix-mode=0644;
> name="pdec.top"
> Content-Disposition: attachment;
> filename=pdec.top
>
> ;
> ; File 'topol.top' was generated
> ; By user: lindahl (501)
> ; On host: Erik-Lindahls-Computer.local
> ; At date: Tue Nov 9 23:38:09 2004
> ;
> ; This is your topology file
> ; Pentadecane
> ;
> ; Include forcefield parameters
> #include "ffoplsaa.itp"
>
> [ moleculetype ]
> ; Name nrexcl
> Pentadecane 3
>
> [ atoms ]
> ; nr type resnr residue atom cgnr charge mass typeB chargeB massB
> 1 opls_135 1 PDEC CA 1 -0.18 12.011 ; qtot -0.18
> 2 opls_140 1 PDEC HA1 1 0.06 1.008 ; qtot -0.12
> 3 opls_140 1 PDEC HA2 1 0.06 1.008 ; qtot -0.06
> 4 opls_140 1 PDEC HA3 1 0.06 1.008 ; qtot 0
> 5 opls_135 1 PDEC CB 2 -0.12 12.011 ; qtot -0.12
> 6 opls_140 1 PDEC HB1 2 0.06 1.008 ; qtot -0.06
> 7 opls_140 1 PDEC HB2 2 0.06 1.008 ; qtot 0
> 8 opls_135 1 PDEC CC 3 -0.12 12.011 ; qtot -0.12
> 9 opls_140 1 PDEC HC1 3 0.06 1.008 ; qtot -0.06
> 10 opls_140 1 PDEC HC2 3 0.06 1.008 ; qtot 0
> 11 opls_135 1 PDEC CD 4 -0.12 12.011 ; qtot -0.12
> 12 opls_140 1 PDEC HD1 4 0.06 1.008 ; qtot -0.06
> 13 opls_140 1 PDEC HD2 4 0.06 1.008 ; qtot 0
> 14 opls_135 1 PDEC CE 5 -0.12 12.011 ; qtot -0.12
> 15 opls_140 1 PDEC HE1 5 0.06 1.008 ; qtot -0.06
> 16 opls_140 1 PDEC HE2 5 0.06 1.008 ; qtot 0
> 17 opls_135 1 PDEC CF 6 -0.12 12.011 ; qtot -0.12
> 18 opls_140 1 PDEC HF1 6 0.06 1.008 ; qtot -0.06
> 19 opls_140 1 PDEC HF2 6 0.06 1.008 ; qtot 0
> 20 opls_135 1 PDEC CG 7 -0.12 12.011 ; qtot -0.12
> 21 opls_140 1 PDEC HG1 7 0.06 1.008 ; qtot -0.06
> 22 opls_140 1 PDEC HG2 7 0.06 1.008 ; qtot 0
> 23 opls_135 1 PDEC CH 8 -0.12 12.011 ; qtot -0.12
> 24 opls_140 1 PDEC HH1 8 0.06 1.008 ; qtot -0.06
> 25 opls_140 1 PDEC HH2 8 0.06 1.008 ; qtot 0
> 26 opls_135 1 PDEC CI 9 -0.12 12.011 ; qtot -0.12
> 27 opls_140 1 PDEC HI1 9 0.06 1.008 ; qtot -0.06
> 28 opls_140 1 PDEC HI2 9 0.06 1.008 ; qtot 0
> 29 opls_135 1 PDEC CJ 10 -0.12 12.011 ; qtot -0.12
> 30 opls_140 1 PDEC HJ1 10 0.06 1.008 ; qtot -0.06
> 31 opls_140 1 PDEC HJ2 10 0.06 1.008 ; qtot 0
> 32 opls_135 1 PDEC CK 11 -0.12 12.011 ; qtot -0.12
> 33 opls_140 1 PDEC HK1 11 0.06 1.008 ; qtot -0.06
> 34 opls_140 1 PDEC HK2 11 0.06 1.008 ; qtot 0
> 35 opls_135 1 PDEC CL 12 -0.12 12.011 ; qtot -0.12
> 36 opls_140 1 PDEC HL1 12 0.06 1.008 ; qtot -0.06
> 37 opls_140 1 PDEC HL2 12 0.06 1.008 ; qtot 0
> 38 opls_135 1 PDEC CM 13 -0.12 12.011 ; qtot -0.12
> 39 opls_140 1 PDEC HM1 13 0.06 1.008 ; qtot -0.06
> 40 opls_140 1 PDEC HM2 13 0.06 1.008 ; qtot 0
> 41 opls_135 1 PDEC CN 14 -0.12 12.011 ; qtot -0.12
> 42 opls_140 1 PDEC HN1 14 0.06 1.008 ; qtot -0.06
> 43 opls_140 1 PDEC HN2 14 0.06 1.008 ; qtot 0
> 44 opls_135 1 PDEC CO 15 -0.18 12.011 ; qtot -0.18
> 45 opls_140 1 PDEC HO1 15 0.06 1.008 ; qtot -0.12
> 46 opls_140 1 PDEC HO2 15 0.06 1.008 ; qtot -0.06
> 47 opls_140 1 PDEC HO3 15 0.06 1.008 ; qtot 0
>
> [ bonds ]
> ; ai aj funct c0 c1 c2 c3
> 1 2 1
> 1 3 1
> 1 4 1
> 1 5 1
> 5 6 1
> 5 7 1
> 5 8 1
> 8 9 1
> 8 10 1
> 8 11 1
> 11 12 1
> 11 13 1
> 11 14 1
> 14 15 1
> 14 16 1
> 14 17 1
> 17 18 1
> 17 19 1
> 17 20 1
> 20 21 1
> 20 22 1
> 20 23 1
> 23 24 1
> 23 25 1
> 23 26 1
> 26 27 1
> 26 28 1
> 26 29 1
> 29 30 1
> 29 31 1
> 29 32 1
> 32 33 1
> 32 34 1
> 32 35 1
> 35 36 1
> 35 37 1
> 35 38 1
> 38 39 1
> 38 40 1
> 38 41 1
> 41 42 1
> 41 43 1
> 41 44 1
> 44 45 1
> 44 46 1
> 44 47 1
>
> [ pairs ]
> ; ai aj funct c0 c1 c2 c3
> 1 9 1
> 1 10 1
> 1 11 1
> 2 6 1
> 2 7 1
> 2 8 1
> 3 6 1
> 3 7 1
> 3 8 1
> 4 6 1
> 4 7 1
> 4 8 1
> 5 12 1
> 5 13 1
> 5 14 1
> 6 9 1
> 6 10 1
> 6 11 1
> 7 9 1
> 7 10 1
> 7 11 1
> 8 15 1
> 8 16 1
> 8 17 1
> 9 12 1
> 9 13 1
> 9 14 1
> 10 12 1
> 10 13 1
> 10 14 1
> 11 18 1
> 11 19 1
> 11 20 1
> 12 15 1
> 12 16 1
> 12 17 1
> 13 15 1
> 13 16 1
> 13 17 1
> 14 21 1
> 14 22 1
> 14 23 1
> 15 18 1
> 15 19 1
> 15 20 1
> 16 18 1
> 16 19 1
> 16 20 1
> 17 24 1
> 17 25 1
> 17 26 1
> 18 21 1
> 18 22 1
> 18 23 1
> 19 21 1
> 19 22 1
> 19 23 1
> 20 27 1
> 20 28 1
> 20 29 1
> 21 24 1
> 21 25 1
> 21 26 1
> 22 24 1
> 22 25 1
> 22 26 1
> 23 30 1
> 23 31 1
> 23 32 1
> 24 27 1
> 24 28 1
> 24 29 1
> 25 27 1
> 25 28 1
> 25 29 1
> 26 33 1
> 26 34 1
> 26 35 1
> 27 30 1
> 27 31 1
> 27 32 1
> 28 30 1
> 28 31 1
> 28 32 1
> 29 36 1
> 29 37 1
> 29 38 1
> 30 33 1
> 30 34 1
> 30 35 1
> 31 33 1
> 31 34 1
> 31 35 1
> 32 39 1
> 32 40 1
> 32 41 1
> 33 36 1
> 33 37 1
> 33 38 1
> 34 36 1
> 34 37 1
> 34 38 1
> 35 42 1
> 35 43 1
> 35 44 1
> 36 39 1
> 36 40 1
> 36 41 1
> 37 39 1
> 37 40 1
> 37 41 1
> 38 45 1
> 38 46 1
> 38 47 1
> 39 42 1
> 39 43 1
> 39 44 1
> 40 42 1
> 40 43 1
> 40 44 1
> 42 45 1
> 42 46 1
> 42 47 1
> 43 45 1
> 43 46 1
> 43 47 1
>
> [ angles ]
> ; ai aj ak funct c0 c1 c2 c3
> 2 1 3 1
> 2 1 4 1
> 2 1 5 1
> 3 1 4 1
> 3 1 5 1
> 4 1 5 1
> 1 5 6 1
> 1 5 7 1
> 1 5 8 1
> 6 5 7 1
> 6 5 8 1
> 7 5 8 1
> 5 8 9 1
> 5 8 10 1
> 5 8 11 1
> 9 8 10 1
> 9 8 11 1
> 10 8 11 1
> 8 11 12 1
> 8 11 13 1
> 8 11 14 1
> 12 11 13 1
> 12 11 14 1
> 13 11 14 1
> 11 14 15 1
> 11 14 16 1
> 11 14 17 1
> 15 14 16 1
> 15 14 17 1
> 16 14 17 1
> 14 17 18 1
> 14 17 19 1
> 14 17 20 1
> 18 17 19 1
> 18 17 20 1
> 19 17 20 1
> 17 20 21 1
> 17 20 22 1
> 17 20 23 1
> 21 20 22 1
> 21 20 23 1
> 22 20 23 1
> 20 23 24 1
> 20 23 25 1
> 20 23 26 1
> 24 23 25 1
> 24 23 26 1
> 25 23 26 1
> 23 26 27 1
> 23 26 28 1
> 23 26 29 1
> 27 26 28 1
> 27 26 29 1
> 28 26 29 1
> 26 29 30 1
> 26 29 31 1
> 26 29 32 1
> 30 29 31 1
> 30 29 32 1
> 31 29 32 1
> 29 32 33 1
> 29 32 34 1
> 29 32 35 1
> 33 32 34 1
> 33 32 35 1
> 34 32 35 1
> 32 35 36 1
> 32 35 37 1
> 32 35 38 1
> 36 35 37 1
> 36 35 38 1
> 37 35 38 1
> 35 38 39 1
> 35 38 40 1
> 35 38 41 1
> 39 38 40 1
> 39 38 41 1
> 40 38 41 1
> 38 41 42 1
> 38 41 43 1
> 38 41 44 1
> 42 41 43 1
> 42 41 44 1
> 43 41 44 1
> 41 44 45 1
> 41 44 46 1
> 41 44 47 1
> 45 44 46 1
> 45 44 47 1
> 46 44 47 1
>
> [ dihedrals ]
> ; ai aj ak al funct c0 c1 c2 c3 c4 c5
> 2 1 5 6 3
> 2 1 5 7 3
> 2 1 5 8 3
> 3 1 5 6 3
> 3 1 5 7 3
> 3 1 5 8 3
> 4 1 5 6 3
> 4 1 5 7 3
> 4 1 5 8 3
> 1 5 8 9 3
> 1 5 8 10 3
> 1 5 8 11 3
> 6 5 8 9 3
> 6 5 8 10 3
> 6 5 8 11 3
> 7 5 8 9 3
> 7 5 8 10 3
> 7 5 8 11 3
> 5 8 11 12 3
> 5 8 11 13 3
> 5 8 11 14 3
> 9 8 11 12 3
> 9 8 11 13 3
> 9 8 11 14 3
> 10 8 11 12 3
> 10 8 11 13 3
> 10 8 11 14 3
> 8 11 14 15 3
> 8 11 14 16 3
> 8 11 14 17 3
> 12 11 14 15 3
> 12 11 14 16 3
> 12 11 14 17 3
> 13 11 14 15 3
> 13 11 14 16 3
> 13 11 14 17 3
> 11 14 17 18 3
> 11 14 17 19 3
> 11 14 17 20 3
> 15 14 17 18 3
> 15 14 17 19 3
> 15 14 17 20 3
> 16 14 17 18 3
> 16 14 17 19 3
> 16 14 17 20 3
> 14 17 20 21 3
> 14 17 20 22 3
> 14 17 20 23 3
> 18 17 20 21 3
> 18 17 20 22 3
> 18 17 20 23 3
> 19 17 20 21 3
> 19 17 20 22 3
> 19 17 20 23 3
> 17 20 23 24 3
> 17 20 23 25 3
> 17 20 23 26 3
> 21 20 23 24 3
> 21 20 23 25 3
> 21 20 23 26 3
> 22 20 23 24 3
> 22 20 23 25 3
> 22 20 23 26 3
> 20 23 26 27 3
> 20 23 26 28 3
> 20 23 26 29 3
> 24 23 26 27 3
> 24 23 26 28 3
> 24 23 26 29 3
> 25 23 26 27 3
> 25 23 26 28 3
> 25 23 26 29 3
> 23 26 29 30 3
> 23 26 29 31 3
> 23 26 29 32 3
> 27 26 29 30 3
> 27 26 29 31 3
> 27 26 29 32 3
> 28 26 29 30 3
> 28 26 29 31 3
> 28 26 29 32 3
> 26 29 32 33 3
> 26 29 32 34 3
> 26 29 32 35 3
> 30 29 32 33 3
> 30 29 32 34 3
> 30 29 32 35 3
> 31 29 32 33 3
> 31 29 32 34 3
> 31 29 32 35 3
> 29 32 35 36 3
> 29 32 35 37 3
> 29 32 35 38 3
> 33 32 35 36 3
> 33 32 35 37 3
> 33 32 35 38 3
> 34 32 35 36 3
> 34 32 35 37 3
> 34 32 35 38 3
> 32 35 38 39 3
> 32 35 38 40 3
> 32 35 38 41 3
> 36 35 38 39 3
> 36 35 38 40 3
> 36 35 38 41 3
> 37 35 38 39 3
> 37 35 38 40 3
> 37 35 38 41 3
> 35 38 41 42 3
> 35 38 41 43 3
> 35 38 41 44 3
> 39 38 41 42 3
> 39 38 41 43 3
> 39 38 41 44 3
> 40 38 41 42 3
> 40 38 41 43 3
> 40 38 41 44 3
> 38 41 44 45 3
> 38 41 44 46 3
> 38 41 44 47 3
> 42 41 44 45 3
> 42 41 44 46 3
> 42 41 44 47 3
> 43 41 44 45 3
> 43 41 44 46 3
> 43 41 44 47 3
>
> ; Include Position restraint file
> #ifdef POSRES
> #include "posre.itp"
> #endif
>
> ; Include water topology
> #include "spc.itp"
>
> #ifdef POSRES_WATER
> ; Position restraint for each water oxygen
> [ position_restraints ]
> ; i funct fcx fcy fcz
> 1 1 1000 1000 1000
> #endif
>
> ; Include generic topology for ions
> #include "ions.itp"
>
> [ system ]
> ; Name
> Pentadecane
>
> [ molecules ]
> ; Compound #mols
> Pentadecane 1
>
>
> --Apple-Mail-1-990028577
> Content-Transfer-Encoding: 7bit
> Content-Type: text/plain;
> charset=US-ASCII;
> delsp=yes;
> format=flowed
>
>
> On Oct 18, 2005, at 4:14 AM, lmao wrote:
>
> >
> > Because I will include decane as solvent and I don't have topology
> > file for decane. Or I should build one. Thanks for your comment.
> >
> > mao
> >
> >>
> >>
> >> --===============0001768906==
> >> Content-Type: multipart/alternative; boundary=Apple-Mail-1-962561109
> >>
> >>
> >> --Apple-Mail-1-962561109
> >> Content-Transfer-Encoding: 7bit
> >> Content-Type: text/plain;
> >> charset=US-ASCII;
> >> delsp=yes;
> >> format=flowed
> >>
> >> Hi,
> >>
> >>
> >>
> >>> I was using Gromacs-3.2-1 for peptide simulations. I first used
> >>> "pdb2gmx" to generate .gro file and I chose 5 from the following
> >>> options to include H
> >>> "Select the Force Field:
> >>> 0: GROMOS96 43a1 Forcefield (official distribution)
> >>> 1: GROMOS96 43b1 Vacuum Forcefield (official distribution)
> >>> 2: GROMOS96 43a2 Forcefield (development) (improved alkane
> >>> dihedrals)
> >>> 3: OPLS-AA/L all-atom force field (2001 aminoacid dihedrals)
> >>> 4: Gromacs Forcefield (see manual)
> >>> 5: gmx Forcefield with hydrogens for NMR stuff (Do NOT use for new
> >>> runs)"
> >>>
> >>
> >> Question: I assume you read the entire last line here. Why do you
> >> need to use ffgmx2 and not e.g. OPLS?
> >>
> >> Cheers,
> >>
> >> Erik
> >>
> >> -----------------------------------------------------------
> >> Erik Lindahl <lindahl at sbc.su.se>
> >> Assistant Professor, Stockholm Bioinformatics Center
> >> Stockholm University, SE 106 91 Stockholm
> >> Phone: +46 8 5537 8564 Fax: +46 8 5537 8214
> >>
> >>
> >>
> >>
> >>
> >> --Apple-Mail-1-962561109
> >> Content-Transfer-Encoding: quoted-printable
> >> Content-Type: text/html;
> >> charset=ISO-8859-1
> >>
> >> <HTML><BODY style=3D"word-wrap: break-word; -khtml-nbsp-mode:
> >> space; =
> >> -khtml-line-break: after-white-space; "><DIV><BLOCKQUOTE =
> >> type=3D"cite"></BLOCKQUOTE><DIV><FONT class=3D"Apple-style-span" =
> >> color=3D"#0000DD">Hi,</FONT></DIV><BR><BR><BLOCKQUOTE
> >> type=3D"cite"><DIV =
> >> style=3D"margin-top: 0px; margin-right: 0px; margin-bottom: 0px; =
> >> margin-left: 0px; min-height: 14px; "></DIV><DIV style=3D"margin-
> >> top: =
> >> 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">I
> >> was =
> >> using Gromacs-3.2-1 for peptide simulations. I first used
> >> "pdb2gmx" to =
> >> generate .gro file and I chose 5 from the following options to
> >> include =
> >> H</DIV><DIV style=3D"margin-top: 0px; margin-right: 0px; margin-
> >> bottom: =
> >> 0px; margin-left: 0px; ">"Select the Force Field:</DIV><DIV =
> >> style=3D"margin-top: 0px; margin-right: 0px; margin-bottom: 0px; =
> >> margin-left: 0px; "><SPAN class=3D"Apple-converted-space">=A0</
> >> SPAN>0: =
> >> GROMOS96 43a1 Forcefield (official distribution)</DIV><DIV =
> >> style=3D"margin-top: 0px; margin-right: 0px; margin-bottom: 0px; =
> >> margin-left: 0px; "><SPAN class=3D"Apple-converted-space">=A0</
> >> SPAN>1: =
> >> GROMOS96 43b1 Vacuum Forcefield (official distribution)</DIV><DIV =
> >> style=3D"margin-top: 0px; margin-right: 0px; margin-bottom: 0px; =
> >> margin-left: 0px; "><SPAN class=3D"Apple-converted-space">=A0</
> >> SPAN>2: =
> >> GROMOS96 43a2 Forcefield (development) (improved alkane =
> >> dihedrals)</DIV><DIV style=3D"margin-top: 0px; margin-right: 0px; =
> >> margin-bottom: 0px; margin-left: 0px; "><SPAN =
> >> class=3D"Apple-converted-space">=A0</SPAN>3: OPLS-AA/L all-atom
> >> force =
> >> field (2001 aminoacid dihedrals)</DIV><DIV style=3D"margin-top:
> >> 0px; =
> >> margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><SPAN =
> >> class=3D"Apple-converted-space">=A0</SPAN>4: Gromacs Forcefield
> >> (see =
> >> manual)</DIV><DIV style=3D"margin-top: 0px; margin-right: 0px; =
> >> margin-bottom: 0px; margin-left: 0px; "><SPAN =
> >> class=3D"Apple-converted-space">=A0</SPAN>5: gmx Forcefield with =
> >> hydrogens for NMR stuff (Do NOT use for new =
> >> runs)"</DIV></BLOCKQUOTE></DIV><DIV><FONT class=3D"Apple-style-
> >> span" =
> >> color=3D"#0000DD"><BR =
> >> class=3D"khtml-block-placeholder"></FONT></DIV>Question: I assume
> >> you =
> >> read the entire last line here. Why do you need to use ffgmx2 and
> >> not =
> >> e.g. OPLS?<DIV><BR =
> >> class=3D"khtml-block-placeholder"></DIV><DIV>Cheers,</DIV><DIV><BR =
> >> class=3D"khtml-block-placeholder"></
> >> DIV><DIV>Erik<DIV><DIV><BR><DIV> =
> >> <SPAN class=3D"Apple-style-span" style=3D"border-collapse:
> >> separate; =
> >> border-spacing: 0px 0px; color: rgb(0, 0, 0); font-family:
> >> Helvetica; =
> >> font-size: 12px; font-style: normal; font-variant: normal; font-
> >> weight: =
> >> normal; letter-spacing: normal; line-height: normal; text-align:
> >> auto; =
> >> -khtml-text-decorations-in-effect: none; text-indent: 0px; =
> >> -apple-text-size-adjust: auto; text-transform: none; orphans: 2; =
> >> white-space: normal; widows: 2; word-spacing: 0px; =
> >> "><DIV>-----------------------------------------------------------
> >> </DIV><D=
> >> IV>Erik Lindahl=A0 <<A =
> >> href=3D"mailto:lindahl at sbc.su.se">lindahl at sbc.su.se</A>></
> >> DIV><DIV>Assi=
> >> stant Professor, Stockholm Bioinformatics Center</
> >> DIV><DIV>Stockholm =
> >> University, SE 106 91 Stockholm</DIV><DIV>Phone: +46 8 5537
> >> 8564=A0 =A0 =
> >> =A0Fax: +46 8 5537 8214</DIV><DIV><BR =
> >> class=3D"khtml-block-placeholder"></DIV><DIV><BR =
> >> class=3D"khtml-block-placeholder"></DIV><BR =
> >> class=3D"Apple-interchange-newline"></SPAN> =
> >> </DIV><BR></DIV></DIV></DIV></BODY></HTML>=
> >>
> >> --Apple-Mail-1-962561109--
> >>
> >> --===============0001768906==
> >> Content-Type: text/plain; charset="us-ascii"
> >> MIME-Version: 1.0
> >> Content-Transfer-Encoding: 7bit
> >> Content-Disposition: inline
> >>
> >> _______________________________________________
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> >> http://www.gromacs.org/mailman/listinfo/gmx-users
> >> Please don't post (un)subscribe requests to the list. Use the
> >> www interface or send it to gmx-users-request at gromacs.org.
> >> --===============0001768906==--
> >>
> >>
> >
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> -----------------------------------------------------------
> Erik Lindahl <lindahl at sbc.su.se>
> Assistant Professor, Stockholm Bioinformatics Center
> Stockholm University, SE 106 91 Stockholm
> Phone: +46 8 5537 8564 Fax: +46 8 5537 8214
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