Yes, I am using Amber8, and the residue name of my crystal water is HOH.
I just checked the force field files, they are:
In leaprc.ff03:
----------------
HOH = WAT
TIP3 = WAT
TP3 = WAT
In leaprc.ff99 or leaprc.ff02:
----------------
HOH = TP3
WAT = TP3
I am not sure how the file handles the "HOH" and "WAT" residues?
"David A. Case" wrote:
> On Wed, Dec 22, 2004, Jianwen Jiang wrote:
> >
> > Previously, I used leaprc.ff03 force field ("source leaprc.ff03"), and
> > tleap failed. Instead, now I use "source leaprc.ff99", then tleap works.
> > All H atoms are added to the crystal water molecules in the same direction.
>
> This is weird: the handling of water molecules should be the same in
> leapr.ff03 and in leaprc.fff99.
>
> Are you using Amber 8? Could you look at these two files and see how they
> handle the "HOH" and "WAT" residues?
>
> ...thx...dac
>
> -----------------------------------------------------------------------
> The AMBER Mail Reflector
> To post, send mail to amber.scripps.edu
> To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
--
Kind regards,
Jianwen
-------------------------------------
Jianwen Jiang
Department of Chemical Engineering
University of Delaware
Newark, DE 19716
-------------------------------------
Tel: (302) 831-6953
Fax: (302) 831-1048
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Wed Dec 22 2004 - 22:53:01 PST
