Re: Surface Tension and NVT, NPAT Simulations
04/19/21 11:04 PM
For my work, I've needed some of the newer OpenMM features not yet available in the CHARMM interface, esp. the new, more efficient Nose-Hoover thermostat with multiple heat baths (for Drude force fields), as was as the LJ-PME method for long range VDW. Fortunately, one of our former post-docs put together a python package (install required) that provides a single, simple python script that has all of the same information you would put in a CHARMM input script. I have had to improve my knowledge of python, which has been worth the effort.
I still use CHARMM for most analyses, using the DCD format files from OpenMM, and the same PSF I used to build the initial model with CHARMM.