On 7/13/17 1:56 PM, Daniel Kozuch wrote:
Justin,
It was my understanding that direction-periodic would not allow for the NPT
ensemble (which I would like to use if possible, and why I did not use it
in the first place). Is there a way around this?
Not that I'm aware of.
-Justin
--
===
Justin,
It was my understanding that direction-periodic would not allow for the NPT
ensemble (which I would like to use if possible, and why I did not use it
in the first place). Is there a way around this?
Thanks,
Dan
On Thu, Jul 13, 2017 at 8:58 AM, Justin Lemkul wrote:
>
>
> On 7/12/17 3:05
On 7/12/17 3:05 PM, Daniel Kozuch wrote:
Hello,
Is it possible to do non-periodic COM pulling using the distance function
in GMX 5.14 (i.e. where the distance between the two groups is calculated
ignoring pbc)?
No, but this is what direction-periodic is for.
-Justin
In the tutorials/onli
Hello,
Is it possible to do non-periodic COM pulling using the distance function
in GMX 5.14 (i.e. where the distance between the two groups is calculated
ignoring pbc)?
In the tutorials/online the solution seems to be to simply use a box twice
the size of the largest pulling distance, but that w
