Hello
I succeed in chosing another constraint with less atoms. Do I must
define the flag IGR1 ? or do I only need IGR2 in my data ?
Here is an example of data :
# biais on XX = XX
&rst
IAT = 2316,-1
R1 = 0.0, R2 = 14.0, R3 = 14.0, R4 = 40.0,
RK2 = 20.0, RK3 = 20.0,
IGR1 = 0,0,0
IGR2 =
152,168,192,198,217,236,252,267,286,298,305,317,354,372,394,414,425,441,452,459,474,481,496
/
thanks
David A. Case a écrit :
> On Wed, Jun 03, 2009, Germain Vallverdu wrote:
>
>
>> Following your exemple I wrote a rst file which should work. But I have
>> more than 200 atoms.
>>
>> Thus I have two questions : Why the group length is limited to 200 atoms ?
>> In the source file of nmr_calls.f90 I saw the parameter imaxgr which is
>> limited to 200 and seems to control the number of atoms.
>> Can I just change this parameter or is it other variables which are
>> linked to it ?
>>
>
> You can probably change it, but I'd be pretty suspicous of groups that require
> more than 200 atoms -- the constraint force will be so diffuse that it may not
> do what you want it to do. I'd recommend seeing if you can formulate your
> constaint to refer to as few atoms as possible.
>
> ...dac
>
>
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--
Germain Vallverdu
Doctorant
Laboratoire de Chimie Physique
germain.vallverdu.lcp.u-psud.fr
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Received on Wed Jun 10 2009 - 01:07:14 PDT
