[email protected] wrote:
Just the last thing... can you copy your mdp file? I think I'm having
some problems also with that... Thanks.
For EM, I used the .mdp file you posted in your first message and added the line
"continuation = yes." For MD, I changed nstlist from 100 to 5.
-Justin
Valerio
"Justin A. Lemkul" <[email protected]> ha scritto:
Justin A. Lemkul wrote:
<snip>
I've obtained a stable trajectory for a single CHCL3 molecule. By
setting "continuation = no" (so that constraints are not solved
before step 0) in the em.mdp file, and then reducing nstlist to 5 in
md.mdp, I
Ack, this should be "continuation = yes." Sorry for the confusion. I
will copy from my .mdp file...I will copy from my .mdp file... :)
-Justin
--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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