change solvent

From: Leandro Martínez (
Date: Wed Aug 18 2010 - 11:36:59 CDT

Hello Sara,

You can use our packmol package:>

to build a PDB file containing your molecule solvated in any solvent
you want, provided you have the coordinates for a single solvent
molecule. After solvating your molecule, you can use psfgen to build
your topology and coordinate files for your simulation, as usual.

The user-guide and the examples in that site should guide you, but
you can ask for help if needed, of course.

I hope it helps,


On Wed, Aug 18, 2010 at 12:26 PM, sara <> wrote:

> Hi All
> if I want to solvate molecule in the other solvent ( except water) what I
> must to do?
> for example in methanol, is this change possible? and in what section I
> must do this changes? or anyother changes?
> Thanks
> Sara

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