Re: some questions in gibbs calculation

From: David A. Case <>
Date: Tue 4 Feb 2003 07:16:40 -0800

On Mon, Feb 03, 2003, Xiang, Tian-Xiang wrote:
> 1. How the setting of "intprt" affect the free energy perturbation results?

Yes, this is an important variable. The options are discussed in the
Users' Manual. If you are unfamiliar with these options, you could ask
detailed questions here, but it is probably better to read some of the
articles cited in the manual, especially those by Dave Pearlman. This
includes the "Choices affecting free energy calculations" section of the manual.

> 2. The first 38 atoms in my system is a solute while the rest is solvents.
> Should I set ISOLVP = 38 (along with NTT = 5) for separate solute/solvent
> temperature coupling?

This sounds correct.

..good luck...dac

David A. Case                     |  e-mail:
Dept. of Molecular Biology, TPC15 |  fax:          +1-858-784-8896
The Scripps Research Institute    |  phone:        +1-858-784-9768
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Received on Tue Feb 04 2003 - 07:16:40 PST
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