Check out the gromacs examples in the ../share/gromacs/top for the
format.
spc.itp water parameters
spc216.gro water coordinates
methanol.itp methanol parameters
Best wishes,
Art
On Dec 4, 2007, at 5:32 PM, Dallas B. Warren wrote:
So this means that for me it's impossible to run the simulation of a
phenol
in a box of chloroform with ffamber99?
No, it just means that you need to derive the parameters for these
molecules
yourself according to the methods used in deriving the initial force
fields.
Or find the files / publications someone has done previous on that
situation.
Catch ya,
Dr. Dallas Warren
Lecturer
Department of Pharmaceutical Biology and Pharmacology
Victorian College of Pharmacy, Monash University
381 Royal Parade, Parkville VIC 3010
[EMAIL PROTECTED]
+61 3 9903 9524
---------------------------------
When the only tool you own is a hammer, every problem begins to
resemble
a nail.
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