Dear Wang,
I'm using Amber 9 v. I˘m interested in n-alkanes and evaluating thermophysical and structural properties of n- alkanes and binary mixtures of n-alkanes. I examined all the files in Amber directory and saw some files called OPLS. And I am planning to modify gaff and use OPLS-UA force fields for my molecular structure. I wonder if I can use OPLS-UA force field using Antechamber. So I need to know some extra information about this issue and need some expert advice and suggestions. I thought that you can help and also lead me to do the right thing. As you know GAFF and OPLS-UA have different functional forms and force constants. I can edit charge info and use my own force field parameters. I think it is also need to use the right functional forms and force constants . Am I right? How can I change and edit the functional forms and force constants of GAFF force field ? Where are the functional forms and force constants information
of force fields in Amber directory? . In this sense, I˘m waiting for your contributions.
Sincerely,
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Received on Wed Jul 16 2008 - 06:07:34 PDT
