hessian fit openmm

Automatic force field optimization. Given a force field and a set of reference data (e.g. energies and forces from QM calculations, experimental measurements), we tune the force field parameters such that it accurately reproduces the reference data.
POST REPLY
User avatar
Michal Krompiec
Posts: 21
Joined: Tue Jul 02, 2019 1:17 pm

hessian fit openmm

Post by Michal Krompiec » Sat Nov 16, 2019 4:11 pm

Hi,
Is it possible to use vibrational frequencies target with OpenMM? Or any other way to do a Hessian fit?
Thanks,
Michal

User avatar
Lee-Ping Wang
Posts: 102
Joined: Sun Jun 19, 2011 5:14 pm

Re: hessian fit openmm

Post by Lee-Ping Wang » Sun Nov 17, 2019 2:38 pm

Yes, in the newest ForceBalance codes, it is possible to fit vibrational frequencies with OpenMM.

Thanks,

- Lee-Ping

User avatar
Huan Xi
Posts: 10
Joined: Wed Aug 28, 2019 7:00 pm

Re: hessian fit openmm

Post by Huan Xi » Sun Dec 01, 2019 6:41 pm

Hello,

Does the new vision support python3.7 ?

Thanks!

Huanxi

User avatar
Lee-Ping Wang
Posts: 102
Joined: Sun Jun 19, 2011 5:14 pm

Re: hessian fit openmm

Post by Lee-Ping Wang » Mon Dec 02, 2019 8:06 am

Python 3.7 is supported. I plan on uploading the release package to SimTK this week, but in the meantime you can head over to GitHub and download the source codes from there.

User avatar
Huan Xi
Posts: 10
Joined: Wed Aug 28, 2019 7:00 pm

Re: hessian fit openmm

Post by Huan Xi » Tue Dec 03, 2019 8:08 pm

Good. Thank you!

POST REPLY