[gmx-users] Using R.E.D. charges with OPLS AA

[Mark Abraham]

DimitryASuplatov wrote:
> Hello,
> 
> I need to simulate a protein with deprotonated Tyr (HH hydrogen should
> be off). I used R.E.D. approach with PCGAMESS and RESP to calculate the
> charges. 
> 
> 1/ The problem is that to my understanding RESP charges apply to AMBER
> only. Am I correct?
> 
> 2/ Can I use R.E.D. charges with OPLS AA?
> 
> 3/ If not how can I recalculate them to fit the OPLS AA?
> 
> 4/ Any Tyr-Deprot topology already available??? 

http://wiki.gromacs.org/index.php/Parameterization

Mark