[gmx-developers] How to get IEM of a protein

Gideon Smith hellhackerrobot at gmail.com
Tue Jun 26 01:51:22 CEST 2018


I am new to gromacs, and I need to calculate the Interaction Energy Matrix
of a protein, which uses g_enemat command, but that requires for me to
input .edr , .dat file.
Now I only have a pdb file to input, from that i can generate .gro file and
I dont know how to generate .edr and .dat file.
Also I do not need to simulate any protein, it is just that I want the
energy (LJ + coulombic) from the pdb file in form of IEM.

Can I know the step by step procedure to acheive that.

Thanks in Advance
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