Re: amber-developers: Minor changes in leaprc.ff03

From: David A. Case <>
Date: Tue, 1 Jun 2004 17:47:58 -0700

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
patch file you supplied, and had to make my own. So you should
that bugfix.10 is correct.

Also entered into the Amber9 CVS tree.


David A. Case                     |  e-mail:
Dept. of Molecular Biology, TPC15 |  fax:          +1-858-784-8896
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Received on Wed Apr 05 2006 - 23:50:02 PDT
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