VMD-L Mailing List

From: Minh Ho (minhho_at_umass.edu)
Date: Wed Oct 07 2020 - 10:12:38 CDT

Dear Mariano Alejo,

Thank you very much! I just noticed the issue too. When I looked at the
initial position of the water interacting with H7, it was in close range
with nearby water molecules. Is this an issue when calculating water
interaction? Or is it *not* the issue because the water interaction
calculation is done separately for each hydrogen bond donor/acceptor? To
fix the problem, should I increase *maxIter* values and wait for the water
interaction at H7 converge? Or should I rearrange position of the water
molecule interacting with H7?

Sincerely,
Minh

On Wed, Oct 7, 2020 at 11:03 AM Spivak, Mariano Alejo <mspivak_at_illinois.edu>
wrote:

> Dear Mihh,
>
> I was able to reproduce your error with your files.
> I believe the issue is that one of the water interaction calculations
> (CAFF-DON-H7.log) has not converged.
>
> Best
>
> > On Oct 6, 2020, at 10:36 AM, John Stone <johns_at_ks.uiuc.edu> wrote:
> >
> > Indeed, the new versions support ORCA. I'll ask one of the FFTK
> developers
> > to comment on this further.
> >
> > Best,
> > John Stone
> >
> > On Fri, Oct 02, 2020 at 07:44:37PM -0400, Minh Ho wrote:
> >> Dear Daniel,
> >>
> >> VMD-1.9.4 does support both Gaussian and ORCA for QM calculations.
> >> On Fri, Oct 2, 2020 at 7:39 PM Daniel Fellner
> >> <[1]dfel694_at_aucklanduni.ac.nz> wrote:
> >>
> >> Someone can correct me if I'm mistaken, but I believe FFTK requires
> >> Gaussian for the QM calculations?
> >> Daniel Fellner BSc(Hons)
> >> PhD Candidate
> >> School of Chemical Sciences
> >> University of Auckland
> >> Ph +64211605326
> >> On Sat, Oct 3, 2020 at 12:31 PM Minh Ho <[2]minhho_at_umass.edu>
> wrote:
> >>
> >> Hi all,
> >>
> >> I am new to using FFTK and ORCA to parameterize a small molecule--0000000000001072db05b1162669--