Re: Charmm/Gromos
We at Wesleyan are in the process of converting CHARMM, AMBER and OPLS
parameters to be GROMOS-compatible in order to use it with our MD program,
Wesdyn, which is derived from GROMOS. We are in the test phase and once we
have the preprocessors to generate the binary molecular topology file for
GROMOS fully tested, I will be more than happy to share it with you. It is
not trivial because of various obvious complications going from one
force-field to the other. If you need further information, I will be more
than happy to provide it for you.
Ravi
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* Ganesan Ravishanker Ph: (203) 344-8544 Ext. 3110 *
* Coordinator of Scientific Computing, Fax:(203) 344-7960 *
* Adjunct Associate Professor(Dept. of Chem.) *
* Wesleyan University e-mail:ravishan "-at-" swan.wesleyan.edu
*
* Middletown, CT 06457. *
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