the use of MB-pol

[Young ..]

First many thanks for your answers to my previous questions, Peter Eastman.

1. I'd like to use MB-pol force field for water simlulation.
Is there any specific documents and/or tutorials to explain the method for it?

The command of "forcefield = app.ForceField('amber99sbildn.xml', 'tip3p.xml')" was used for tip3p water model in certain tutorial.
Would you let me know what commands I should use for MB-pol?

2. In openMM, can I continue the simlulation using the polarization information obtained in the previous work for "molecules A" while fresh default setting is use for initial polarization of (newly added) other molecules B as such in first works?
For instance, can I optimize the structure for the binding of (polarizable) peptide A and peptide B in the vacuum, yielding the change of (default) polarization (the change of charge, dipole etc.), and then continue the geometric optimization work of A+B with the solvation using polarizable water molecules in which the previously-obtained polarization information (charge, dipole) is used for initial setting for A+B while fresh default information is used for water molecules?
If it is possible, could you explain how I can do it in openMM?

Thanks for your answers in advance.

Best regards,
Young

[Peter Eastman]

Hi Young,

OpenMM does not support the MB-pol force field. You can find a list of the supported force fields at http://docs.openmm.org/latest/userguide ... rce-fields.

Someone was just asking about adding MB-pol support, so perhaps that will be available in the future. See https://github.com/pandegroup/openmm/issues/2078. You might want to talk to him about it.

Peter