Andrei Neamtu wrote:
Dear all,
does anyone know if it is possible to somehow use COMPASS or CVFF
forcefields in Gromacs?
You can probably implement just about anything by creating the right files
(.itp, nb.itp, bon.itp, .rtp, etc). Quite a bit of work, but not too
conceptually difficult. Whether or not there need to be changes to the source
code to accommodate new force fields may be another issue.
-Justin
Thanks,
Andrei
--
========================================
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
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