[gmx-users] Mixed Solvation - MEA and water

[Mark Abraham]

Hi,

Pu the enzyme in the box you want. Then work out how many MEA you want for
each concentration. Use gmx insert-molecules for those. Then gmx solvate
with water, and check the number for sanity.

Mark

On Mon, 30 Jan 2017 06:22 Chintan Bhagat <cbb.chintan at gmail.com> wrote:

> Hello All,
>
> I am new to gromacs and I found it is very good software for MD study.
>
> Now, I want to study the effect of various concentration of MEA (30% to
> 70%) on my enzyme. My system contains only MEA and water in different
> ratio.
>
> Can any one help to write the script or run procedure?
>
>
> --
> Regards,
> Chintan
>
> --
> Regards,
> Chintan Bhagat
> Mob. +91 88 66 61 11 49
>
>
>
>   <https://mailtrack.io/>Sent with Mailtrack
> <
> https://mailtrack.io/install?source=signature&lang=en&referral=cbb.chintan@gmail.com&idSignature=22
> >
> --
> Gromacs Users mailing list
>
> * Please search the archive at
> http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before
> posting!
>
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or
> send a mail to gmx-users-request at gromacs.org.
>