From: Jérôme Hénin (jerome.henin_at_ibpc.fr)
Date: Wed Jun 01 2016 - 10:26:27 CDT
Hi,
this is a misunderstanding on the meaning of targetCenters. There should be
several centers/targetCenters only if the bias is applied on several
colvars. Here, only the first one is considered (back in April I added a
fix to the code to check for spurious values after that).
If you want to go to 10 A in 5 stages, you should just specify
targetCenters 10.
Jerome
On 1 June 2016 at 12:07, Giacomo Fiorin <giacomo.fiorin_at_gmail.com> wrote:
> Without any details about your system, and in particular periodic boundary
> conditions, it is impossible to answer your question.
>
> Giacomo
> On Jun 1, 2016 2:17 AM, "Kashish Punjani" <kashish1102_at_gmail.com> wrote:
>
>> This is my colvars file
>> colvarsTrajFrequency 200
>>
>> colvar {
>> name colvar_dist
>> distance {
>> group1 {
>> atomNumbersRange 1-143
>> #atomNumbers {3}
>> }
>> group2 {
>> atomNumbersRange 1807-1949
>> #atomNumbers {1810}
>> }
>> }
>> }
>>
>> harmonic {
>> name potential
>> colvars colvar_dist
>> centers 20.0
>> targetCenters 18.0 16.0 14.0 12.0 10.0
>> targetNumStages 5
>> targetNumSteps 10000
>> forceConstant 100.0
>> }
>>
>> but in colvars.traj it is not reaching all the targetCenters. It just
>> reaches 18.0
>> Please help.
>>
>> Thanks
>>
>
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