[gmx-users] vdwtype=shift

[Erik Marklund]

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   
>
> ------------------------------------------------------------------------
> Hotmail: Powerful Free email with security by Microsoft. Get it now. 
> <https://signup.live.com/signup.aspx?id=60969>

Errr... Setting rvdw-switch to a non-zero value might be worth trying.

-- 
-----------------------------------------------
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
erikm at xray.bmc.uu.se    http://folding.bmc.uu.se/