That is good to know, thanks! Can you also tell me if it is possible and
how to include FE atom in the system? Sorry for those many questions.
--Kai
On Fri, Jun 16, 2017 at 1:20 PM, Justin Lemkul wrote:
>
>
> On 6/16/17 9:34 AM, Kai Hu wrote:
>
>> Thanks for the fast r
, succussfully simulate system with ligand.
Can u tell me how to model in iron and these water? I would like iron and
water oxygens to be frozen at their original positions.
Looking forward to your reply!
-Kai
On Fri, Jun 16, 2017 at 7:19 AM Justin Lemkul wrote:
>
>
> On 6/15/17 11:57 A
these two commands in md.mdp file, no error would pop up,
it seems something must wrong with the freeze commands.
Thanks in advance for any help!
--Kai
--
Kai Hu
Ph.D. candidate,
Allen's lab, W240-MSC
the Pennsylvania State University
+1-814-777-8651
*"When God closes a door, he alwa
