[gmx-users] charge_calculation

[David Mobley]

Hi,

I can't help with most of your e-mail, but I can comment on part of it.

> After calculation of charges i am getting a small residual
> charge of 3e-06 for my ligand. My ligand should be neutral.
> Is this small residual going to impact my simulations?

You usually want to just round stuff so the sum is zero. i.e. adjust
the largest charge down by 3e-06 or something.

Of course, whether chelpg charges will be good for whatever you are
trying to do is another question entirely. The standard
parameterization cautions apply:
http://wiki.gromacs.org/index.php/Parameterization: You should not mix
and match force fields, and you should derive new parameters in a way
consistent with how the force field was parameterized.

David

> Is there any other changes that i need to make while using
> these new charges?
>
> Thanks in advance..Prasenjit
>
> Prasenjit Kumar Mukherjee
> Graduate Student
> Department of Medicinal Chemistry
> School of Pharmacy
> University of Mississippi
> USA
>
> Cell   - 662 380 0146
> Office - 662 915 1286
>
>
>
>
>
>
>
> _______________________________________________
> gmx-users mailing list    gmx-users at gromacs.org
> http://www.gromacs.org/mailman/listinfo/gmx-users
> Please search the archive at http://www.gromacs.org/search before posting!
> Please don't post (un)subscribe requests to the list. Use the
> www interface or send it to gmx-users-request at gromacs.org.
> Can't post? Read http://www.gromacs.org/mailing_lists/users.php
>