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

[Mark Abraham]

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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