[gmx-users] forcefield validation

[Alan Dodd]

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 <sansanqin00 at mails.tsinghua.edu.cn>
To: gmx-users at 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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