[gmx-users] TraPPE-EH in GROMACS

Dhrubajyoti Maji dmaji43 at gmail.com
Tue Jan 28 08:40:40 CET 2020


Dear gromacs users,
        I want to use TraPPE-EH force field parameters in GROMACS-2018.3. I
have understood that in top file nbfunc=1,
comb-rule=2,fudgeLJ=0.5,fudgeQQ=0.8333. But what will be the values of
gen-pairs, nrexcl and [ pairs] section ? Any kind of help will be highly
appreciated.
Thanks and regards

Dhrubajyoti Maji


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