Hi everyone! :)

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

Hi everyone! :)

Post by Lee-Ping Wang » Sat Dec 31, 2011 12:57 pm

I do check this forum, so anyone with questions should post here and I'll reply as soon as I can!

- Lee-Ping
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Preeti Sahu
Posts: 11
Joined: Mon Jun 16, 2014 8:51 am

Re: Hi everyone! :)

Post by Preeti Sahu » Tue Jul 01, 2014 8:07 am

Hi Lee-Ping,

I'm using OpenMM for my simualtions alongthwith OpenCL GPU accelerator.
I need to provide information about the molecule ADP into AMBER99. We already have the information regarding the Polyphosphate parameters-
http://personalpages.manchester.ac.uk/s ... f/ADP.prep

So should I enter the new data into the xml files manually or can I load two separate files?
Thanking you,
Sincerely
Preeti
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Lee-Ping Wang
Posts: 102
Joined: Sun Jun 19, 2011 5:14 pm

Re: Hi everyone! :)

Post by Lee-Ping Wang » Wed Jul 02, 2014 11:53 am

Hi Preeti,

Can you ask on the OpenMM forum?

Thanks,

- Lee-Ping
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