zou.you at live.com
Thu Jun 24 10:26:09 CEST 2010
I have a question about vdwtype. My question is if I use vdwtype=shift in nvt.mdp file:
; Neighborsearchingns_type = grid ; search neighboring grid celsnstlist = 5 ; 10 fsrlist = 1.0 ; short-range neighborlist cutoff (in nm)rcoulomb = 1.0 ; short-range electrostatic cutoff (in nm); Method for doing Van der Waalsvdwtype = shift; cut-off lengths rvdw-switch = 0rvdw = 0.9,
I have this error:Fatal error:With dispersion correction rvdw-switch can not be zero for vdw-type = Shift
That I don't know how can I solve this problem.
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