Question about cutoff distance

From: Leonardo Sepulveda Durán (
Date: Tue Oct 11 2005 - 17:06:10 CDT


I would like to do NVE simulations using cutoff, not PME, using the
following switchdist | cutoff | pairlistdist setups: 6|8|10, 8|10|12 and
10|12|14. In one of the tutorials appears that 8|10|12 can be used with PME.
>From XPLOR manual, it says VSWITCH and SHIFT is used (also NAMD, isn't?). I
Know those cutoff methods are not very conservative, being force SHIFT and
force VSWITH better. The question is, that makes imposible to make NVE
without PME using 6|8|10 and 8|10|12 nonbonded setups? there is a paper wher
the effect of cutoff and other parameters influence dynamics using NAMD?



This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:41:14 CST