[gmx-users] Questions regarding the Vacuum forcefield andHistidinecharges
feenstra at few.vu.nl
Tue May 10 22:51:04 CEST 2005
Joanne Hanna wrote:
> Yes that was the question I was aking, so if you only define one hydrogen to be added (hisa, Hisb) the histidine remains neutral, but if you put both on (hish) then it becomes +1. So if you have no strong preference as to whether they should be neutral or positive then is it best to leave this choice to the default where this decision is based on an optimal hydrogen bonding conformation? or should you define the histidines as hish? any advice!
The default automated assignment seems to work good in most cases.
'hish' (charged) is pretty unlikely in normal ('physiological') conditions.
* NOTE: New Phone & Fax numbers (below) *
| | |
| _ _ ___,| K. Anton Feenstra |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
|( | )| | | De Boelelaan 1083 - 1081 HV Amsterdam - Netherlands |
| \_/ \_/ | | | Tel: +31 20 59 87608 - Fax: +31 20 59 87610 |
| | Feenstra at few.vu.nl - www.few.vu.nl/~feenstra/ |
| | "If You See Me Getting High, Knock Me Down" (RHCP) |
More information about the gromacs.org_gmx-users