[gmx-users] forcefield validation
sansanqin00 at mails.tsinghua.edu.cn
Tue Oct 16 15:48:44 CEST 2007
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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