On Tue, Jun 01, 2004, Yong Duan wrote:
>
> Here is a minor change in leaprc.ff03.
>
> This change is needed since the ff03 version of ACE- and -NME terminal
> groups are now given in all_amino03.lib while the same groups also exist
> in all_amino(n,c)t94.lib in ff94 version. As a consequence, when
> all_amino(c,n)t94.lib are loaded after all_amino03.lib, the ACE- and
> -NME groups of ff94 version (with Cornell et al charges) are loaded.
> This does not affect simulation of proteins but can adversely affect the
> results of small peptides (e.g., Ace-Ala-Nme).
> A remedy is to move the line "loadOff all_amino03.lib" after "loadOff
> all_aminoct94.lib" and "loadOff all_aminont94.lib".
Posted as bugfix.10 on the Amber web site. However, I had trouble with
the
patch file you supplied, and had to make my own. So you should
double-check
that bugfix.10 is correct.
Also entered into the Amber9 CVS tree.
...thanks...dac
--
==================================================================
David A. Case | e-mail: case.scripps.edu
Dept. of Molecular Biology, TPC15 | fax: +1-858-784-8896
The Scripps Research Institute | phone: +1-858-784-9768
10550 N. Torrey Pines Rd. | home page:
La Jolla CA 92037 USA | http://www.scripps.edu/case
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Received on Wed Apr 05 2006 - 23:50:02 PDT
