This section is read only if NMROPT > 0 as a series of namelist specifications,
with name "&wt".
Value1 and 2 are respectively the values of the change corresponding
to ISTEP1 and ISTEP2, respectively. If ISTEP2=0, the change is fixed at
VALUE1 for the remainder of the run, once step ISTEP1 is reached
Now i guess you are clear.
Ashish
On Wed, Jul 29, 2009 at 2:44 AM, Carlos
Simmerling<carlos.simmerling.gmail.com> wrote:
> this section is only needed if you want to change the restraint weight over
> time.
>
>
> On Tue, Jul 28, 2009 at 5:06 PM, <hwu.clarku.edu> wrote:
>
>> Hi,
>>
>> I want to run a simple restraint minimization and the input is as follow:
>> --------------
>> &cntrl
>> maxcyc=1000,
>> imin=1,
>> ntmin=1,
>> ncyc=50,
>> cut=15,
>> rgbmax=15,
>> ntb=2,
>> ntp=1,
>> igb=0,
>> ntpr=100,
>> nmropt=1,
>> &end
>> #
>> &wt type='REST', istep1=0, istep2=0, value1=1000.0, value2=1000.0, &end
>> &wt type='END', &end
>> DISANG=figure-4a.ang_rst
>> ---------------
>> My question is, in this case, what is the physical meaning of VALUE1 and
>> VALUE2? What is the unit of the value given?
>>
>> Thanks,
>> Howard
>>
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>>
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--
Ashish Runthala,
Faculty Division III,
Lecturer, Biological Sciences,
Birla Institute of Technology and Science,
Pilani, Rajasthan- 333031
INDIA
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Received on Wed Aug 19 2009 - 19:35:51 PDT
