AMOEBA FF for NPT, NVT
Posted: Tue Jun 11, 2019 12:25 pm
Hi everyone,
I'm very interested in using the AMOEBA FF. I need to equilibrate NPT and NVT before production run. However I saw in OpenMM documentation that "The virial is not calculated for any force." Can you do NPT in OpenMM with AMOEBA?
Thanks!
I'm very interested in using the AMOEBA FF. I need to equilibrate NPT and NVT before production run. However I saw in OpenMM documentation that "The virial is not calculated for any force." Can you do NPT in OpenMM with AMOEBA?
Thanks!