[gmx-users] The energy output code
shaoqingfly1981 at gmail.com
Wed Jun 21 09:32:04 CEST 2006
Hello, everyone. I want to calculate the interaction energy of molecules in certain region, like in the pore. Because the molecules can move inside the pore and outside it. A group is not suitable here, I guess. I do not find such tools in the gmx_tools, either. I want to change the code of the subroutine output energy in the mdrun to fulfill my aim. Could anyone tell me where the subroutine is? I mean, the subroutine to calculate the energy in the mdrun and output it to the edr.
Thanks in advance
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