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Becksteinlab / MDPOW

Calculation of water/solvent partition coefficients with Gromacs.
https://mdpow.readthedocs.io
GNU General Public License v3.0
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Update OPLS-AA octanol parameters #120

Closed VOD555 closed 4 years ago

VOD555 commented 4 years ago

As discussed in the paper, the octanol model used in MDPOW underwent a phase transition to a dense solid phase during the simulation at 273 K. We should update with the parameters from Zangi R (2018) Refinement of the OPLSAA force-field for liquid alcohols. ACS Omega 3(12):18089–18099. https://doi-org.ezproxy1.lib.asu.edu/10.1021/acsomega.8b03132 .

iorga commented 4 years ago

I have generated the 1octnew.itp file with the parameters from the paper (also added a new atom-type in the ffnonbonded.itp file), see the pull request #121.

@VOD555 , can you please implement it in MDPOW as an alternative to 1oct.itp or 1octwet.itp ? Thanks. I will run simulations with both 1oct.itp and 1octnew.itp, so we can compare the results.

iorga commented 4 years ago

@VOD555 please don't forget to update also the script mdpow-get-runinput which generates the reference runinput.yml file. In the absence of updated documentation, this is the only resource for the user to see the available options and the syntax. Thanks.