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.
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Michal Krompiec
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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
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Lee-Ping Wang
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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
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Huan Xi
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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
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Lee-Ping Wang
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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.
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Huan Xi
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Re: hessian fit openmm

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

Good. Thank you!
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