[gmx-users] 1,4 hydrogen pairtypes in CHARMM36

[Peter C. Lai]

This is more a question for Tom or Pars:

I noticed that in charmm36.ff/ffnonbonded.itp there are no hydrogen-hydrogen 
pairtypes even though the rtp databases specify HH14 = 1
Is this because when using default nrexcl = 3, 1,4 gets excluded? So should I 
even bother converting revised-CGenFF atomtypes to 1,4 pairs if I will be 
using nrxecl = 3 for my system? (more specifically, should I care about 
defining non-bonded pairtypes for hydrogens, especially unequivalent 
hydrogens like HP-HGA2 or HP-HOL, that each have different Rmin/2 and epsilon
in CHARMM)?

thanks,
-- 
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Peter C. Lai			| University of Alabama-Birmingham
Programmer/Analyst		| BEC 257
Genetics, Div. of Research	| 1150 10th Avenue South
pcl at uab.edu			| Birmingham AL 35294-4461
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