If I remember correctly, CY and CZ were introduced in a paper (Howard et al.JCC,16,243,1995 ???, pls. check) as
C#C and C#N (triple bonds). This was of course an external add-on, but I vaguely remember having used these
atom types prior to the GAFF development for some special ligands.
Obviously, there parameters did not make it into the official parmxx.dat files.
And of course, since the appearance of GAFF, we do not need such add-ons anymore.
There might be some other examples of this sort.
---regards---romain
--------------------------------------------
Dr. Romain M. Wolf
romain.wolf.gmail.com
Tel. +33 6 63 06 94 33
On 12 Dec 2011, at 06:04, Yong Duan wrote:
>
> Changes in leaprc.xx and parmxx.dat are straight forward. I just want to
> make sure we are not going mess up anything else.
>
> With growing number of groups involved in force field development, it is
> important to prevent things like this from happening again.
>
> --
> Yong Duan, Ph.D, Professor
> UC Davis Genome Center and
> Department of Biomedical Engineering
> University of California at Davis
> Davis, CA 95616
> 530-754-7632
>
>
>
>
> On 12/11/11 3:38 PM, "B. Lachele Foley" <lfoley.uga.edu> wrote:
>
>> Selected excerpts from results of the following commands are listed below:
>> cd amber.git/dat/leap
>> grep -r -w CY * > /home/lachele/amber.git.grep-CY
>
>
>
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Received on Sun Dec 11 2011 - 22:30:03 PST
