you zou skrev:
Dear users,
I have a question about vdwtype. My question is if I use vdwtype=shift
in nvt.mdp file:
; Neighborsearching
ns_type = grid ; search neighboring grid cels
nstlist = 5 ; 10 fs
rlist = 1.0 ; short-range neighborlist cutoff (in nm)
rcoulomb = 1.0 ; short-range electrostatic cutoff (in nm)
; Method for doing Van der Waals
vdwtype = shift
; cut-off lengths
rvdw-switch = 0
rvdw = 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.
Thank you
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Errr... Setting rvdw-switch to a non-zero value might be worth trying.
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-----------------------------------------------
Erik Marklund, PhD student
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: +46 18 471 4537 fax: +46 18 511 755
er...@xray.bmc.uu.se http://folding.bmc.uu.se/
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