[gmx-users] Re: gmx-users Digest, Vol 80, Issue 41
Gerrit Groenhof
ggroenh at gwdg.de
Mon Dec 6 20:54:54 CET 2010
Without-qmmm-mopac will not lead to compilation of the mopac interface source code.
What is the compilation error?
Gerrit
>
> 1. MOPAC gromacs mdreun error (vidhya sankar) (vidhya sankar)
>
>
> Message: 1
> Date: Mon, 6 Dec 2010 18:34:00 +0530 (IST)
> From: vidhya sankar <scvsankar_agr at yahoo.com>
> Subject: [gmx-users] MOPAC gromacs mdreun error (vidhya sankar)
> To: gmx-users at gromacs.org
> Message-ID: <665887.73042.qm at web95501.mail.in.yahoo.com>
> Content-Type: text/plain; charset="iso-8859-1"
>
> Dear Gerrit sir,
> Thank you for your atonce reply
> my mopac stand alone binary works well i have tested using ./run_mopac7 tests/force
> but mdrun is not properly linked aganist libmopac.a
> i am using the following command to configure
> ./configure --disable-float --without-qmmm-mopac CPPFLAGS=-DUSE_MOPAC LIBS=-lmopac LDFLAGS=-L/usr/local/lib
> if i use --with-qmmm-mopac i end in make error (compilation error)
> also how to check how to check the link of mdrun aganist libmopac.a is there is any command for this?
> i am expecting your precious reply thanks in advance
>
>
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>
> --- On Mon, 6/12/10, Gerrit Groenhof <ggroenh at gwdg.de> wrote:
>
> From: Gerrit Groenhof <ggroenh at gwdg.de>
> Subject: Subject: [gmx-users] : MOPAC gromacs mdreun error (vidhya sankar)
> To: gmx-users at gromacs.org
> Date: Monday, 6 December, 2010, 12:57 PM
>
> Please check if your stand-alone mopac binary works properly. Also check if the mdrun binary is linked against the libmopac.a
>
> Gerrit
>> Message: 2
>> Date: Mon, 6 Dec 2010 11:55:58 +0530 (IST)
>> From: vidhya sankar<scvsankar_agr at yahoo.com>
>> Subject: [gmx-users] : MOPAC gromacs mdreun error (vidhya sankar)
>> To: gmx-users at gromacs.org
>> Message-ID:<157886.66733.qm at web95506.mail.in.yahoo.com>
>> Content-Type: text/plain; charset="iso-8859-1"
>>
>> Dear Gerrit sir,
>> Thank you for your previous reply i tried as u said with -nt 1 option in mdrun but still i have got hte following error when i run mdrun_d
>> QM/MM calculation requested.
>> there we go!
>> Layer 0
>> nr of QM atoms 2
>> QMlevel: PM3/STO-3G
>> Program mdrun_d, VERSION 4.5.3
>> Source code file: qmmm.c, line: 697
>> Fatal error:
>> Semi-empirical QM only supported with Mopac.
>> but i configured gromacs properly with mopac. how to solve the problem
>> is ther is any link that i have not made available ? i am expecting your worthfull reply thanks isn advance
>>
>>
>
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> ------------------------------
>
> Message: 2
> Date: Mon, 06 Dec 2010 18:40:36 +0100
> From: Sebastian Fritsch <fritsch at mpip-mainz.mpg.de>
> Subject: Re: [gmx-users] Constraining two virtual sites
> To: gmx-users at gromacs.org
> Message-ID: <4CFD2014.1080802 at mpip-mainz.mpg.de>
> Content-Type: text/plain; charset=ISO-8859-1; format=flowed
>
> Hi again,
>
>
> unfortunately I would need the constraint for a large number of molecules, say ~1000 i.e. 2000 vsites representing a few atoms each.
> The constraint length should however be the same for each molecule.
>
> Assigning groups for each constraint group would not be possible due to the group limit I guess.
> The do_constraint function in pull.c does not look too complicated, do you think it would be reasonable to adapt it a bit and call it
> from some function like calc_bonds which comes after vsite construct and before vsite spread? The constraint forces in my case should be
> be completely determined by the vsites, or am I wrong? Is there an easier solution?
>
>
> Thank you,
> Sebastian
>
>> Hi,
>>
>> Unfortunately constraints can not be applied to virtual sites and grompp apparently
>> does not not check for this. I will add a check.
>> Constraints between virtual sites can lead to very complex constraint equations
>> between the masses involved. Thus the general case if difficult to implement.
>> Your cases seems quite simple and could be done with the pull code,
>> if it would support more than one reference group, which I was thinking to implement.
>>
>> How many molecules do you have?
>>
>> Berk
>>
>
>
>
> ------------------------------
>
> Message: 3
> Date: Mon, 06 Dec 2010 13:56:04 -0500
> From: nishap.patel at utoronto.ca
> Subject: [gmx-users] Energy-groups?
> To: gmx-users at gromacs.org
> Message-ID: <20101206135604.dgzv1f90bk08ogw4 at webmail.utoronto.ca>
> Content-Type: text/plain; charset=ISO-8859-1; DelSp="Yes";
> format="flowed"
>
> Hello,
>
> I want to plot the interaction potential energy between my solute
> and solvent. In my .mdp file I did not mention anything under
> energygrps,so I am thinking it calculates the energies for the whole
> system. But is there a way I can extract say for example LJ-14 term
> between my solute and solvent using the same .edr file? Or would I
> have to specify my energygrps and run the simulation again.
>
> Thanks.
>
> Nisha
>
>
>
> ------------------------------
>
> Message: 4
> Date: Mon, 06 Dec 2010 13:59:23 -0500
> From: "Justin A. Lemkul" <jalemkul at vt.edu>
> Subject: Re: [gmx-users] Energy-groups?
> To: Discussion list for GROMACS users <gmx-users at gromacs.org>
> Message-ID: <4CFD328B.6040308 at vt.edu>
> Content-Type: text/plain; charset=ISO-8859-1; format=flowed
>
>
>
> nishap.patel at utoronto.ca wrote:
>> Hello,
>>
>> I want to plot the interaction potential energy between my solute and
>> solvent. In my .mdp file I did not mention anything under energygrps,so
>> I am thinking it calculates the energies for the whole system. But is
>> there a way I can extract say for example LJ-14 term between my solute
>> and solvent using the same .edr file? Or would I have to specify my
>> energygrps and run the simulation again.
>>
>
> 1-4 interactions are intramolecular, so there should be no solute-solvent 1-4
> term. If you want nonbonded potentials decomposed, yes, you have to rerun your
> trajectory (mdrun -rerun, not from scratch) with a .tpr file specifying the
> desired groups.
>
> -Justin
>
>> Thanks.
>>
>> Nisha
>>
>
> --
> ========================================
>
> Justin A. Lemkul
> Ph.D. Candidate
> ICTAS Doctoral Scholar
> MILES-IGERT Trainee
> Department of Biochemistry
> Virginia Tech
> Blacksburg, VA
> jalemkul[at]vt.edu | (540) 231-9080
> http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
>
> ========================================
>
>
> ------------------------------
>
> Message: 5
> Date: Mon, 06 Dec 2010 14:31:38 -0500
> From: nishap.patel at utoronto.ca
> Subject: Re: [gmx-users] Energy-groups?
> To: gmx-users at gromacs.org
> Message-ID: <20101206143138.irw4yddc6c4gkscs at webmail.utoronto.ca>
> Content-Type: text/plain; charset=ISO-8859-1; DelSp="Yes";
> format="flowed"
>
> Quoting "Justin A. Lemkul" <jalemkul at vt.edu>:
>
> Thanks Justin! I do want the non-bonded potential between my solute
> and solvent. So in my .mdp file I put my solute and solvent as
> energygrps and ran mdrun using this command:
> mdrun -s md1.tpr(including energygrps) -rerun md.xtc (my trajectory)
>
> Is that correct? I don't understand how it would be faster or any
> different from running the simulation from scratch, because in my .mdp
> file it still has time of 100ns. I just modified the energygrps.
>
>
>>
>>
>> nishap.patel at utoronto.ca wrote:
>>> Hello,
>>>
>>> I want to plot the interaction potential energy between my solute
>>> and solvent. In my .mdp file I did not mention anything under
>>> energygrps,so I am thinking it calculates the energies for the
>>> whole system. But is there a way I can extract say for example
>>> LJ-14 term between my solute and solvent using the same .edr file?
>>> Or would I have to specify my energygrps and run the simulation
>>> again.
>>>
>>
>> 1-4 interactions are intramolecular, so there should be no
>> solute-solvent 1-4 term. If you want nonbonded potentials decomposed,
>> yes, you have to rerun your trajectory (mdrun -rerun, not from scratch)
>> with a .tpr file specifying the desired groups.
>>
>> -Justin
>>
>>> Thanks.
>>>
>>> Nisha
>>>
>>
>> --
>> ========================================
>>
>> Justin A. Lemkul
>> Ph.D. Candidate
>> ICTAS Doctoral Scholar
>> MILES-IGERT Trainee
>> Department of Biochemistry
>> Virginia Tech
>> Blacksburg, VA
>> jalemkul[at]vt.edu | (540) 231-9080
>> http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
>>
>> ========================================
>> --
>> gmx-users mailing list gmx-users at gromacs.org
>> http://lists.gromacs.org/mailman/listinfo/gmx-users
>> Please search the archive at
>> http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
>> Please don't post (un)subscribe requests to the list. Use the www
>> interface or send it to gmx-users-request at gromacs.org.
>> Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>
>
>
>
>
> ------------------------------
>
> Message: 6
> Date: Mon, 06 Dec 2010 14:52:05 -0500
> From: "Justin A. Lemkul" <jalemkul at vt.edu>
> Subject: Re: [gmx-users] Energy-groups?
> To: Discussion list for GROMACS users <gmx-users at gromacs.org>
> Message-ID: <4CFD3EE5.6020001 at vt.edu>
> Content-Type: text/plain; charset=ISO-8859-1; format=flowed
>
>
>
> nishap.patel at utoronto.ca wrote:
>> Quoting "Justin A. Lemkul" <jalemkul at vt.edu>:
>>
>> Thanks Justin! I do want the non-bonded potential between my solute and
>> solvent. So in my .mdp file I put my solute and solvent as energygrps
>> and ran mdrun using this command:
>> mdrun -s md1.tpr(including energygrps) -rerun md.xtc (my trajectory)
>>
>> Is that correct? I don't understand how it would be faster or any
>> different from running the simulation from scratch, because in my .mdp
>> file it still has time of 100ns. I just modified the energygrps.
>>
>
> It should be significantly faster. In this case, mdrun is not doing the
> integration, it's simply using the known positions to re-calculate energies.
>
> -Justin
>
>>
>>>
>>>
>>> nishap.patel at utoronto.ca wrote:
>>>> Hello,
>>>>
>>>> I want to plot the interaction potential energy between my solute
>>>> and solvent. In my .mdp file I did not mention anything under
>>>> energygrps,so I am thinking it calculates the energies for the whole
>>>> system. But is there a way I can extract say for example LJ-14 term
>>>> between my solute and solvent using the same .edr file? Or would I
>>>> have to specify my energygrps and run the simulation again.
>>>>
>>>
>>> 1-4 interactions are intramolecular, so there should be no
>>> solute-solvent 1-4 term. If you want nonbonded potentials decomposed,
>>> yes, you have to rerun your trajectory (mdrun -rerun, not from scratch)
>>> with a .tpr file specifying the desired groups.
>>>
>>> -Justin
>>>
>>>> Thanks.
>>>>
>>>> Nisha
>>>>
>>>
>>> --
>>> ========================================
>>>
>>> Justin A. Lemkul
>>> Ph.D. Candidate
>>> ICTAS Doctoral Scholar
>>> MILES-IGERT Trainee
>>> Department of Biochemistry
>>> Virginia Tech
>>> Blacksburg, VA
>>> jalemkul[at]vt.edu | (540) 231-9080
>>> http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
>>>
>>> ========================================
>>> --
>>> gmx-users mailing list gmx-users at gromacs.org
>>> http://lists.gromacs.org/mailman/listinfo/gmx-users
>>> Please search the archive at
>>> http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
>>> Please don't post (un)subscribe requests to the list. Use the www
>>> interface or send it to gmx-users-request at gromacs.org.
>>> Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>>
>>
>>
>
> --
> ========================================
>
> Justin A. Lemkul
> Ph.D. Candidate
> ICTAS Doctoral Scholar
> MILES-IGERT Trainee
> Department of Biochemistry
> Virginia Tech
> Blacksburg, VA
> jalemkul[at]vt.edu | (540) 231-9080
> http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
>
> ========================================
>
>
> ------------------------------
>
> --
> gmx-users mailing list
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> http://lists.gromacs.org/mailman/listinfo/gmx-users
> Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
>
> End of gmx-users Digest, Vol 80, Issue 41
> *****************************************
--
Gerrit Groenhof
MPI biophysical chemistry
Goettingen
Germany
http://wwwuser.gwdg.de/~ggroenh/
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