[gmx-users] How can I use template.c to calculate single point energy?

[Zidan Zhang]

Dear Mark:
Thank you very much for your reply, now the problem has been solved. I write all configurations into a .xtc file and generate a .tpr with the first configurature, then carry out the rerun job, that's the solution. Thank you again!
Sincerely!



--
Zidan Zhang
Ph.D. Candidate
Department of Physics
School of Science
Tianjin University
Weijin Road 92, Nankai District
300072, Tianjin City
P. R. ChinaPhone: +86 13602178673
E-mail: zhangzidan at tju.edu.cn





在 2015-06-25 15:36:04，Mark Abraham <mark.j.abraham at gmail.com> 写道：
>Hi,
>
>On Thu, Jun 25, 2015 at 7:23 AM 张紫丹 <zhangzidan at tju.edu.cn> wrote:
>
>> Dear GROMACS users:
>> Is it possible to use template.c to calculate single point energy?
>
>
>No.
>
>
>> I know template.c can analyze the trajectory information. Now I want to
>> calculate a specific system, which contains several configurations
>> generating from the quaternion rotations, these configurations are
>> independent from each other, the single point energies of them are required
>> for my purpose.
>> I have got the single point energies using script to invoke grompp and
>> mdrun, but it’s not efficient. So I want to implement the calculation
>> through template.c, in which I can read in topology parameters, calculate
>> single point energies and print them out.
>> To put it simply, can I invoke modules (read in parameters from force
>> field like oplsaa, calculate bonded energies, nonbonded energies) in
>> gromacs into template.c and do what I want?
>> I am appreciate to any response and thank you very much for your time.
>>
>
>See http://www.gromacs.org/Documentation/How-tos/Single-Point_Energy which
>I think does exactly what you want (series of energy calculations on
>multiple configurations sharing the same topology.
>
>Mark
>
>
>>
>> --
>>
>> Zidan Zhang
>> Ph.D. Candidate
>> Department of Physics
>> School of Science
>> Tianjin University
>> Weijin Road 92, Nankai District
>> 300072, Tianjin City
>> P. R. ChinaPhone: +86 13602178673
>> E-mail: zhangzidan at tju.edu.cn
>>
>>
>>
>>
>>
>> --
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