<html><head><style type="text/css"><!-- DIV {margin:0px;} --></style></head><body><div style="font-family:times new roman, new york, times, serif;font-size:12pt"><DIV style="FONT-SIZE: 12pt; FONT-FAMILY: times new roman, new york, times, serif">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.<BR><BR>
<DIV style="FONT-SIZE: 12pt; FONT-FAMILY: times new roman, new york, times, serif">----- Original Message ----<BR>From: Qin Shanshan <sansanqin00@mails.tsinghua.edu.cn><BR>To: gmx-users@gromacs.org<BR>Sent: Tuesday, October 16, 2007 2:48:44 PM<BR>Subject: [gmx-users] forcefield validation<BR><BR>
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<DIV><FONT size=2>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?</FONT></DIV>
<DIV><FONT size=2>Any suggestion will be appreciated, thanks very much in advance.</FONT> </DIV></DIV><BR></DIV></div><br>
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