Openmm anisotropic pressure tensor for membrane

[manish kesherwani]

Dear Sir,

I am Manish Kesherwani, I am using Charmm openmm interface for simulating membrane bilayer system. Is there openmm prmc option support anisotropic pressure tensor for pressure control.

I am using Charmm C37b2 version.

Please suggest me

Thanks & Regards
Manish Kesherwani

[Lee-Ping Wang]

Hi Manish,

OpenMM has the anisotropic Monte Carlo barostat. I'm not sure whether the CHARMM / OpenMM interface knows how to create this object, but this documentation may be helpful:

https://simtk.org/api_docs/openmm/api6_ ... ostat.html

Thanks,

- Lee-Ping

[Peter Eastman]

I believe the CHARMM/OpenMM interface includes a plugin with its own barostat. So far as I know, you just specify pressure options the same way you usually do in CHARMM and it uses that. But I don't know the details.

Peter

[Michael Garrahan]

CHARMM's OpenMM barostat did not have anisotropic capability in release c37b2. The version under development a year ago worked exactly as Peter said. The CHARMM user forum could give you a better answer about its current status.