VMD-L Mailing List

From: Justin Gullingsrud (justin_at_ks.uiuc.edu)
Date: Wed Dec 18 2002 - 21:59:12 CST

Hi,

If you have an equilibrated box of water, you could replace the box used by
solvate with your own, and also replace the "watsize" variable in the
script with the size of your water box. Finally, you'd need to replace
the occurence of "TIP3" with your residue name and suppy a Charmm topology
file containing the residue definition. You're the first to make such a
request; if there's more demand I could see factoring that script a bit to
make it easier to support different water boxes, but TIP3P seems to be
popular enough.

Cheers,
Justin

On Wed, Dec 18, 2002 at 05:56:03PM -0800, Ioana Cozmuta wrote:
> Hi,
>
> Is there a possibility with VMD when using the solvate command to chose
> for a certain water model (TIP3P/ SPC/E...etc?)?
> Thank you,
> Ioana
>
>
> ****************************************************************************
> * Ioana Cozmuta, PhD * *
> * NASA-AMES Research Center * "Gravitation can not be held responsible*
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-- 
  Justin Gullingsrud        3111 Beckman Institute        217-244-8946
  I been dropping the new science, and I be kicking the new knowledge,
  and I'm seeing to a degree that you can't get in college.  -- b.boys