[gmx-users] Re: vdwtype=shift

[you zou]

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. 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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