Applying Sprik constraint method to the coordination number
sria... at uci.edu
Sun Jan 17 06:13:57 CET 2016
Thank you very much Marcella.
On Saturday, January 16, 2016 at 12:50:31 AM UTC-8, Marcella Iannuzzi wrote:
> Dear Sal,
> The COLVAR subsection is used also to define constraints.
> Once the COLVAR is defined in &SUBSYS, use in &MOTION something like
> TARGET 5
> COLVAR 1
> Kind regards
> On Thursday, January 14, 2016 at 6:21:36 PM UTC+1, Sal wrote:
>> Dear CP at K users,
>> I'd appreciate if you can help me to set up constraint to the
>> coordination number of a specific atom.
>> I know there is COLVAR defined for coordination number, but I don't want
>> to do free energy and metadynamics with DO_HILLS,....
>> My aim is to prevent bonding of H atoms to a negatively charged particle.
>> This can be done in CPMD using "COORSP" (
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