VMD-L Mailing List

From: Ebru Çetin (ebrucetin_at_sabanciuniv.edu)
Date: Tue Feb 20 2024 - 07:03:03 CST

Dear Joel,

You may maybe make charge optimization on one dihedral to calculate the
other from that checkpoint. I am not a guassian expert though.

Ebru

On Tue, Feb 20, 2024, 15:59 Joel Subach <mjsubach_at_alumni.ncsu.edu> wrote:

> Hello VMD Community in the above instance subsequent to the ffTK first tab
> blanks will be drawn for psf, par etc., accordingly working through all
> tabs depending will function best:).
>
> On Wed, Oct 18, 2023 at 1:13 PM Joel Subach <mjsubach_at_alumni.ncsu.edu>
> wrote:
>
>> Hello VMD Community I hope you're well:).
>>
>> For the above topic I only need to optimize two-dihedral angles, can I
>> therefore
>> only select Scan and Opt Torsion tabs and ignore the others i.e. Opt
>> Charge etc.?
>> (My goal is to simulate a protein-ligand Complex via Gromacs and my
>> ligand exhibited
>> only two penalized dihedral angles needing optimization before proceeding
>> any further.)
>>
>> Thanks if you know:) Joel 🚀
>>
>