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

[张紫丹]

Dear GROMACS users:
Is it possible to use template.c to calculate single point energy? 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.


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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