[gmx-users] on gromacs force field

Dallas Warren Dallas.Warren at monash.edu
Thu Mar 22 04:07:56 CET 2012

Easiest way is to use the same one that someone has published, that is dealing with the same molecules and properties that you are interested in.

Each FF has been developed with particular properties and type of molecules in mind.  So you need to ensure it will deal with the ones you are interested, or do some work validating that it is actually appropriate.

Catch ya,

Dr. Dallas Warren
Medicinal Chemistry and Drug Action
Monash Institute of Pharmaceutical Sciences, Monash University
381 Royal Parade, Parkville VIC 3010
dallas.warren at monash.edu
+61 3 9903 9304
When the only tool you own is a hammer, every problem begins to resemble a nail.

From: gmx-users-bounces at gromacs.org [mailto:gmx-users-bounces at gromacs.org] On Behalf Of Acoot Brett
Sent: Thursday, 22 March 2012 1:27 PM
To: Discussion list for GROMACS users
Subject: [gmx-users] on gromacs force field

Dear All,

Will you please suggest on how to select force field for the specific requirement from the 18 force fields of the pdb2gmx of the gromacs 4.5.5 version?



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