[gmx-users] United atom forcefield for long alkane ?

Dallas Warren Dallas.Warren at monash.edu
Wed Oct 27 23:45:32 CEST 2010

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.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 Sanku M
Sent: Thursday, 28 October 2010 6:06 AM
To: gmx-users at gromacs.org
Subject: [gmx-users] United atom forcefield for long alkane ?



  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




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