Re: [gmx-users] Energy due to Hydrogen bonds

Anirban Ghosh wrote: Hi ALL, Is there any means to calculate the total energy arising due to the breaking and formation for hydrogen bonds only in GROMACS? Does the .edr file contains this information? If yes then how to parse it? I don't think the .log file records this value. Any suggesti

[gmx-users] Energy due to Hydrogen bonds

Hi ALL, Is there any means to calculate the total energy arising due to the breaking and formation for hydrogen bonds only in GROMACS? Does the .edr file contains this information? If yes then how to parse it? I don't think the .log file records this value. Any suggestion is welcome. Thanks, An