Check the original specifications for each of those force fields, then check to see if the molecule you are wanting to simulate falls within the boundaries of how the force field was derived. Also search the literature for simulations of the same or similar molecules, and see which force fields they used.
Catch ya, Dr. Dallas Warren Medicinal Chemistry and Drug Action Monash Institute of Pharmaceutical Sciences, Monash University 381 Royal Parade, Parkville VIC 3010 dallas.war...@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-boun...@gromacs.org [mailto:gmx-users-boun...@gromacs.org] On Behalf Of Sanku M Sent: Thursday, 28 October 2010 6:06 AM To: gmx-users@gromacs.org Subject: [gmx-users] United atom forcefield for long alkane ? Hi, I was planning to simulate a system of long-chain alkane carboxylate in water with a chemical formula CH3-(CH2)_20-COOH . For that I was thinking of using an united atom force-field. I found , in gromacs, there are two United atom force-field available: GROMOS-96 and OPLS-UA. I was wondering whether some one can suggest which united atom force-field will be good choice for such a long chain alkane chain ? Thanks Sanku
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