Hi ,
I have some problems when preparing the Force Field.
I study the force field to make new force parameter.
First of all, I tried to reproduce the Cl-CT-CT-Cl parameter.
But I couldn't reproduce the parameter
The parameter(Cl-CT-CT-Cl) is " 1 0.45 180.0 1" in the parm99.dat
So E( Cl-CT-CT-C) = 0.5*0.45(1+cos(x-180))
when x=180 ,E( Cl-CT-CT-C) = 0.45 kcal/mol
In my case, the maximal potential energy difference is 20 kcal/mol.
I tried to investigate various pattern to prepare Cl-CT-CT-Cl parameter.
But I couldn't.
Maybe, I think something wrong with my calculation.
Please give me some advice to prepare the parameter.
Thank you
Takeshi Baba
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Takeshi Baba
Division of Chemical Engineering,
Department of Materials Engineering Science,
Graduate School of Engineering Science,
Osaka University, Toyonaka, Osaka 560-8531, JAPAN
Tel: +81-6-6850-6265, Fax: +81-6-6850-6268
E-mail: tbaba.cheng.es.osaka-u.ac.jp
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Received on Sat Jun 16 2012 - 21:30:02 PDT
