[gmx-users] Gemcitabine topolgy for OPLS

Andres Ortega og_andres15 at hotmail.com
Sun Dec 1 16:50:58 CET 2013

Hi, i´m trying to run a MD with Gemcitabine using OPLS /AA ff, to get the .itp, should i use topolgen , and then calculate the charges with gaussian ussing ChelpG charges, and replace it, i was wondering if this procedure is correct, algo i´m pretending , to study this molecule with a CNT, and a membrane channel, should i have extra considerations? , if anybody can help me thanks a lot 		 	   		  

View this message in context: http://gromacs.5086.x6.nabble.com/Gemcitabine-topolgy-for-OPLS-tp5012959.html
Sent from the GROMACS Users Forum mailing list archive at Nabble.com.

More information about the gromacs.org_gmx-users mailing list