VMD-L Mailing List

From: JC Gumbart (gumbart_at_ks.uiuc.edu)
Date: Mon Oct 19 2009 - 12:15:56 CDT

If you're using the CHARMM forcefield, cholesterol is already present
and I know people have done simulations with POPS so you could
probably find topology and parameters for that as well.

On Oct 19, 2009, at 3:21 AM, Stanislaw Bobritsky wrote:

> Hi, everyone!
>
> I work with membrane which contains POPS and cholesterol. Hence I
> have to parametrize these molecules.
>
> I have successfully defined atom types, bond orders, etc, but I
> have a trouble with optimized geometry, because optimization was
> performed with GAMESS, which results not supported output. Thus I
> have following error message: "Couldn't read 'Input orientation'".
>
> I tried to convert GAMESS to GAUSSIAN output with Babel, but the
> error remains the same.
> How can I fix it to obtain correct parameter files?
>
> *sorry if this question was already asked here, but I didn't find
> it =(
>
> Stanislaw Bobritsky,
> ChemBio Center, Taras Shevchenko National University,
> Kiev, Ukraine