Use the topologies/forcefields in a simulation/energy minimisation, and check
that any predictions made by the simulation match up with any available
experimental evidence. Hopefully, you'll see that predictions are confirmed by
existing experiments, and will suggest new experiments to be done.
----- Original Message ----
From: Qin Shanshan <[EMAIL PROTECTED]>
To: gmx-users@gromacs.org
Sent: Tuesday, October 16, 2007 2:48:44 PM
Subject: [gmx-users] forcefield validation
Dear gms-users, I have a fundamental question to put forward. If I want to
construct a forcefield for an organic molecule of middle size,which has about
100 atoms, how can I prove that my forcefield for this molecule is correct?
Althouth we can get ffgmx itp files from prodrg server, can we be sure that
these topologies are definitely correct? If we want to convince others that our
topologies are right, is there any criteria to compare with? If I want to
derive a forcefield for a particular molecule, what should I do?
Any suggestion will be appreciated, thanks very much in advance.
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