[gmx-users] GROMOS with SPC/E water?

Suman Chakrabarty suman at sscu.iisc.ernet.in
Thu Nov 13 16:17:46 CET 2008

Dear all,

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?

Suman Chakrabarty

This message has been scanned for viruses and
dangerous content by MailScanner, and is
believed to be clean.

More information about the gromacs.org_gmx-users mailing list