[gmx-users] bicelle gromacs MD simulation CG model?

Peyman Yamin Peyman.Yamin at cbi.uni-erlangen.de
Fri Jun 13 17:17:10 CEST 2008

On Friday 13 June 2008 16:43, Justin A. Lemkul wrote:
> > if i refine the chaps.itp with opls charges, will it be active?

Wouldn't that do if you just got your all-atom .pdb from PRODRG (as Justin 
says) - or elsewehre! -  and used ffopls* files to set the parameters in 
topology file for your atoms manually?

> > If not, what can i do then? should i use cholesterol in place of chaps?
> > if yes, where to do download from ?

I guess it depends on what property you want to look at when simulating. 
People use, e.g. partition coefficients derived from Octanol-Water systems 
and say it's the same for a Phospholipid-Water system. 


Peyman Yamin
Lehrstuhl fuer Thermische Verfahrenstechnik
Universitaet Erlangen-Nuernberg
Egerlandstr. 3
91058 Erlangen
Phone: +49(0) - 9131 - 85 27671
Mailto: peyman.yamin at cbi.uni-erlangen.de

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