Re: [AMBER] solvent-solute interaction energy

From: Adrian Roitberg <roitberg.qtp.ufl.edu>
Date: Tue, 08 Jun 2010 19:51:41 -0400

The user was speaking gromacs-ese instead of Amber-ese

On 6/8/10 7:50 PM, Bill Ross wrote:
>> i'm relatively new at all that simulatiopn stuff at all, but what about
>> calculating non-bonded energies (lennard jones and coulomb interactions)
>> between the different groups in your system, since you seem to be looking
>> for interaction energies. in that case you might proceed as follows:
>>
>> in your mol dynamics's mdp file set the energygrps parameter for example like
>
> No mol dynamics mdp file in Amber that I know of..
>
> Bill
>
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-- 
                            Dr. Adrian E. Roitberg
                              Associate Professor
                             Quantum Theory Project
                            Department of Chemistry
                  Senior Editor. Journal of Physical Chemistry
                           American Chemical Society
University of Florida                         PHONE 352 392-6972
P.O. Box 118435                               FAX   352 392-8722
Gainesville, FL 32611-8435                    Email adrian.qtp.ufl.edu
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Received on Tue Jun 08 2010 - 17:00:04 PDT
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