[CP2K:1304] Re: multiple force_eva run with different colvar restraints
teodor... at gmail.com
Wed Aug 27 16:46:24 CEST 2008
That's true ;-)
but you can always use (and I highly suggest that) the @INCLUDE pre-
you can check each single file first and then put them together in a
more complicated input file
using the input pre-processor ;-)
I'm sure you will have plenty of fun! ;-)
On 27 Aug 2008, at 16:24, Jun Cheng wrote:
> Dear Teo,
> Thank you for the rapid reply.
> You were right about my attempt. I will try to add the other two
> classical force_eva sections to impose the restraints. It will be a
> long input. :-)
> On Wed, Aug 27, 2008 at 3:18 PM, Laino Teodoro
> <teodor... at gmail.com> wrote:
> Dear Jun,
> it is not possible since by definition restraints are applied at
> the MD level.. and your MD will be performed globally (i.e. on one
> system combination
> of the two states).
> What you want is to add maybe a classical term (like a bond) to
> your force_eval.. this makes everything more
> complicated but in principle feasible.
> good luck!
> On 27 Aug 2008, at 15:55, Jun wrote:
>> exactly the same restraints. Does anybody know how to specify the
>> restraints separately?
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the CP2K-user