[gmx-users] GROMOS with SPC/E water?
suman at sscu.iisc.ernet.in
Thu Nov 13 16:17:46 CET 2008
I am a little confused with the statement in the pdb2gmx man page: "with
GROMOS we recommend SPC, with OPLS, TIP4P: spc , spce ..."
What is the specific reason behind this recommendation? What kind of
problems there might be if I want to use SPC/E water for a polymer
(hydrocarbon) in water system within ffG43a2 force field?
Second part of my question:
The Gromacs topology directory provides only spc216.gro file. Is the
configuration file (to be used with genbox) same for both spc and spce?
Is it enough just to use the "-water spce" flag in pdb2gmx to make sure
I am using SPC/E water, while genbox uses the default spc216.gro?
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