Dear Dr.Justin
Regarding Umbrella Sampling tutorial:
The CONTINUATION option in md_umbrella.mdp is YES,
and you have noticed : From NPT
I can't understand it's reason correctly!
we run a NPT and then Pulling, then extracted some configurations from
pull.trr file.
I think we must continue from
mohsen ramezanpour wrote:
Dear Dr.Justin
Regarding Umbrella Sampling tutorial:
The CONTINUATION option in md_umbrella.mdp is YES,
and you have noticed : From NPT
I can't understand it's reason correctly!
This is a meaningless comment. It was left there from copying and pasting files
Dear Dr.Justin
Thank you for your reply
My is Protein-ligand,It is have the same conditions as tutorial.I did pull
ligand in the z direction.
Actualy I found your note about gen_vel ,but I didn't any about
Continuation!
You are right,But there is another problem:
You have not used any-t
mohsen ramezanpour wrote:
Dear Dr.Justin
Thank you for your reply
My is Protein-ligand,It is have the same conditions as tutorial.I did
pull ligand in the z direction.
Actualy I found your note about gen_vel ,but I didn't any about
Continuation!
Not that specific keyword, no, but I do
Thank you for your detailed axplain
I understood completely
On Mon, May 2, 2011 at 4:34 PM, Justin A. Lemkul jalem...@vt.edu wrote:
mohsen ramezanpour wrote:
Dear Dr.Justin
Thank you for your reply
My is Protein-ligand,It is have the same conditions as tutorial.I did
pull ligand in the
5 matches
Mail list logo