You can use strip :WAT command in ptraj after reading in your topology and
rst files.
You may also need to use stripwaters command in rdparm to create a new
topology file without the waters.
Lekpa
On Tue, Nov 2, 2010 at 9:21 AM, Baptiste Legrand <bap.legrand.gmail.com>wrote:
> Dear all,
>
> How can I delete the solvent molecules (eg water or chloroform) from my
> rst files at the end of the refinement in a solvent box step. Thanks.
>
> Best wishes,
> Baptiste
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Tue Nov 02 2010 - 08:30:04 PDT
