When I used the "Quick MD Simulator" of CHARMM-GUI to generator input files for asymmetric unit simulation of a crystal. I noticed that in both equilibration and production run inputs, VVER+Nose is used. Can anyone tell me why CHARMM-GUI chooses VVER+Nose rather then CPT+Hoover? Is there any special consideration in crystal simulation that makes VVER+Nose a better choice?

BTW, when I run simulation in NVT ensemble, I use "pcon pmass 0 ...".

Thanks in advance


Last edited by shane yue; 01/10/15 04:33 PM.

Zhi (Shane) Yue
Department of Chemistry
University of Chicago