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 suggestion is welcome.
Discrete hydrogen bond energies are not part of any force field in Gromacs, so
you will not find such terms in any file.
-Justin
Thanks,
Anirban
--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
========================================
--
gmx-users mailing list [email protected]
http://lists.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to [email protected].
Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
