[gmx-users] energy minimization in vacuum

[Bratin Kumar Das]

Hi,
     If u minimise the protein in vaccum...the bad contact within the
protein atoms will be removed
After solvation if u do...then both the bad water contact and steric
clashes within the protein will be removed.

On Mon 16 Mar, 2020, 8:37 PM Deepanshi ., <tdeepanshi248 at gmail.com> wrote:

> Dear all,
>
> I am trying to simulate an all atom protein in water. I wanted to ask that
> what is the importance of minimizing the protein in a vacuum. It is not
> mentioned in the lysozyme tutorial.
>
> Thanks.
>
> Regards,
> Deepanshi
> --
> 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.
>