you zou wrote:
Thank you for your help friends, But I have no any idea about amount of
rvdw-switch. I would like to use vdwtype=shift(shift LJ to 0), but I don't
know which number for rvdw-switch and rvdw should be choice? In manual I saw
rvdw-switch=0 and rvdw=1.0, but it had this error.
You have two settings that are at odds, and the error message is as clear as it
can be. Two solutions:
1. Set rvdw-switch > 0.
2. Turn off dispersion correction.
-Justin
section 7.3.11 of gromacs manual (v4.0)/
-Gaurav
On Thu, Jun 24, 2010 at 4:40 AM, Erik Marklund <[email protected]> wrote:
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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========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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