Subject: OPLS potential for tryptophan

From: uccatvm <[email-masked]>
Date: Thu, 1 Feb 2001 15:59:54 +0000 (GMT)

Hi CCLers,

I am trying to get an OPLS potential for tryptophan. Jorgensen's paper
on OPLS potential functions for proteins (W.L. Jorgensen, J. Tirado-
Rives, J.Am.Chem.Soc. 110, 1657, 1988) contains OPLS parameters
for tryptophan.  According to the paper, standard geometries were used.
However, I can't find standard values for all the tryptophan
bond lengths and angles. Could someone give me a pointer where to
find them?

Secondly, as far as I am aware, there is no all-atom OPLS potential
for tryptophan (the 1988 potential uses united atom CH groups). 
Is this correct?

Best wishes,

Tanja
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     Tanja van Mourik                                                
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