vdwtype = switch
rlist = 1.2
rlistlong = 1.4
rvdw = 1.2
rvdw-switch = 1.0
rcoulomb = 1.2
I'm confused about the difference between rlist and rlistlong. I am
planning to also setup an implicit solvent simulation with GBSA and
CHARMM-FF. Would this make sense?
rlist = 1.4
coulombtype = Shift
rcoulomb_switch = 0
rcoulomb = 1.2
vdw-type = Switch
rvdw_switch = 1.0
rvdw = 1.2
Thanks!
Gianluca
==================================================
Justin A. Lemkul, Ph.D.
Postdoctoral Fellow
Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201
jalem...@outerbanks.umaryland.edu | (410) 706-7441
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