Thanks, your patch works. ...
yong
> -----Original Message-----
> From: owner-amber-developers.scripps.edu
> [mailto:owner-amber-developers.scripps.edu] On Behalf Of David A. Case
> Sent: Tuesday, June 01, 2004 8:48 PM
> To: amber-developers.scripps.edu
> Subject: Re: amber-developers: Minor changes in leaprc.ff03
>
>
> 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
> ==================================================================
>
Received on Wed Apr 05 2006 - 23:50:02 PDT
