Re: AutoPSF charge generation

From: Peter Freddolino (petefred_at_umich.edu)
Date: Sat Jul 06 2019 - 21:00:48 CDT

Hi Adupa,
First of all, please do not cross-post to namd-l and vmd-l, but rather,
choose the list that is best suited to your needs.
Second, no. Autopsf builds structure files based on topologies that you
give it.
Third, please read up on CGenFF and fftk, which do what it sounds like you
want.
Peter

On Sat, Jul 6, 2019 at 5:29 AM Adupa Vasista <adupavasista_at_gmail.com> wrote:

>
> Does AutoPSF in VMD generate charge for a Small organic molecule?
>
> *.*
>

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