[CP2K:1305] Re: multiple force_eva run with different colvar restraints

Jun Cheng chen... at googlemail.com
Wed Aug 27 17:02:06 CEST 2008


Hi Teo,

Thanks for the tips.
I have seen some input prepared in this way, which is really ordered. I will
definitely try this.

Cheers, Jun

On Wed, Aug 27, 2008 at 3:46 PM, Laino Teodoro <teodor... at gmail.com>wrote:

> That's true ;-)but you can always use (and I highly suggest that) the
> @INCLUDE pre-processing instruction.
> 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! ;-)
> Teo
>
> 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. :-)
>
> Regards,
> Jun
>
> 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!
>> Teo
>>
>>
>> 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...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20080827/eab0087f/attachment.html>


More information about the CP2K-user mailing list