On Tue, May 04, 2010, ashutosh shandilya wrote:
> To generate the topology and crd file I used these commands for
> protein,complex and drug
> tleap
> source leaprc.gaff
> loadamberprep drug.prepin
> loadamberparams drug.frcmod
> var=loadpdb complex.pdb
> saveamberparm var complex.top complex.crd
> addions var Na+ 0
> solvatebox var TIP3PBOX 8.0
> solvateoct var TIP3PBOX 8.0
Just one additional point: it is better to issue the "addions" command
after "solvatexxx", not before.
....dac
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Tue May 04 2010 - 05:00:06 PDT
