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hessian fit openmm
Posted: Sat Nov 16, 2019 4:11 pm
by mkrompiec
Hi,
Is it possible to use vibrational frequencies target with OpenMM? Or any other way to do a Hessian fit?
Thanks,
Michal
Re: hessian fit openmm
Posted: Sun Nov 17, 2019 2:38 pm
by leeping
Yes, in the newest ForceBalance codes, it is possible to fit vibrational frequencies with OpenMM.
Thanks,
- Lee-Ping
Re: hessian fit openmm
Posted: Sun Dec 01, 2019 6:41 pm
by huanxi
Hello,
Does the new vision support python3.7 ?
Thanks!
Huanxi
Re: hessian fit openmm
Posted: Mon Dec 02, 2019 8:06 am
by leeping
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.
Re: hessian fit openmm
Posted: Tue Dec 03, 2019 8:08 pm
by huanxi
Good. Thank you!