opls_parm.dat

From: Elsa Sousa Henriques <eshenriq_at_fc.up.pt>
Date: Mon 13 Mar 2000 07:34:23 -0800

Hello!

        In the opls_parm.dat file that comes with the AMBER 5.0 version
there are three different sets of van der Waals parameters, STDU, STUB
and OPLS.

        Question 1: What are the STDU parameters?

        Question 2: How are the A and C OPLS parameters in the file
calculated? We tried to reproduce some of them using the values of
R and E listed in table 14 of the JACS (1995), 117, 5179-5197) paper
(for atom type OH for instance) but we don't get the same values ...

        Thank you for your kind attention,

        Elsa
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Elsa Fernanda de Sousa Henriques e-mail: eshenriq_at_fc.up.pt
Departamento de Quimica phone: +351-22-6082827
Faculdade de Ciencias, Universidade do Porto fax: +351-22-6082959
Rua do Campo Alegre, 687
4169-007 PORTO PT
Received on Mon Mar 13 2000 - 07:34:23 PST
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