[CP2K:2673] Re: Bond rotation restraint
teodor... at gmail.com
Wed Apr 21 15:43:09 CEST 2010
this message is even more cryptic. Same considerations as above: try to
express them in a short, concise, and clear style, possibly in English.
> If use 2 bonds restraint, the bonds are in different parts of system
> and not connected i.e. I can not apply common angle or torsional
> On 21 апр, 16:00, Ilya <ikupc... at gmail.com> wrote:
>> I would like to set a restraint for the angle between two bonds, or
>> better between a bond and Z axis.
>> I use the following keys:
>> P1_BOND1 86 #these are atom indexes
>> P1_BOND2 12
>> P2_BOND1 85
>> P2_BOND2 13
>> &END BOND_ROTATION
>> &END COLVAR
>> &END SUBSYS
>> TARGET 0.0
>> MOLNAME q1010c-dyn
>> COLVAR 1
>> k [kjmol] 1.0
>> &END RESTRAINT
>> &END COLLECTIVE
>> &END CONSTRAINT
>> But I can not see any effect during my MD.
>> I have single molecule in system called "q1010c-dyn"
>> Could anyone tell me, should I just increase restraint k value, or
>> change input, or allot 2 molecules instead of 1, or whatever?
>> Just how it should work?
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