Bill, so say I do this and the energies do indeed ramp up. I am still not
supposed to run with no shake when I am using tip3p waters so where is this
taking me? I am not trying to be sarcastic here FYI, I am just trying to
understand where we are going with this. I only turned off shake per D.
Cases suggestion earlier. I will go look at energies and see whats up in
the mean time. thanks.
-Justine
On Tue, Oct 12, 2010 at 1:48 PM, Bill Ross <ross.cgl.ucsf.edu> wrote:
> > Now I am getting seg fault errors running with no shake and an NTP
> > simulation!?
>
> You could save each step to mdout and see if energies ramp up
> first. That's what one might expect running with water and no
> shake, per earlier explanation.
>
> Bill
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
--
*****************************
Justine A. Shaw -PhD Candidate
ÖËÕ '09-'10 Service Chair
Profs. Ratner and Meade Research Groups
Department of Chemistry
Northwestern University
Office: 4039 Nano (Ryan Hall)
Office Phone: 847 467 4991
Cell: 773-354-7135
Email: j-shaw.northwestern.edu
*************************************
"Let's do this....!"
-Justine Shaw
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Oct 13 2010 - 11:30:05 PDT
