[gmx-users] Re: vdwtype=shift

[Justin A. Lemkul]

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 <erikm at xray.bmc.uu.se> 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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