[gmx-users] Re: gmx-users digest, Vol 1 #138 - 13 msgs

Shang-Te Danny Hsu hsu at nmr.chem.uu.nl
Mon Feb 18 19:08:02 CET 2002

Check again, there is a triphosphate in ATP. Of course you'll need
to hack some things since you have a diphosphate connected to
carbons on both ends, but that is trivial (I've done it, it only
involves tuning the charges on the middle oxygen).

It definitely is in the GROMOS force field (ffG43* files), but
probably also in the (old!) GROMACS ff's (ffgmx*).

Thanks Anton,

I took the charge group parameters from NADP in GROMOS96 afterwards. It 
seems okay. But I am not really sure whether it's a proper way to 
parametrize a novel molecule....

Shang-Te Danny HSU
Department of NMR Spectroscopy
Bijvoet Center for Biomolecular Research
Utrecht University
Padualaan 8, 3584 CH Utrecht, the Netherlands
phone: +31-30-2539931 | fax: +31-30-2537623
e-mail: hsu at nmr.chem.uu.nl

More information about the gromacs.org_gmx-users mailing list