AMBER Archive (2008)

Subject: AMBER: files in Amber directory ( to Junmei Wang )

From: John Bennett (john.bennett_at_ymail.com)
Date: Tue Jul 15 2008 - 06:10:40 CDT

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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