[gmx-users] Re: Turn on pdb output after every step

Justin Lemkul jalemkul at vt.edu
Tue Jan 15 00:33:54 CET 2013

On 1/14/13 3:23 PM, santhosh wrote:
> @Justin : Thanks for your time but I think I was a little unclear.
> I want to output pdb during the run. Before every integration step, I want
> to output the current configuration of the system.
> (This would make the system slow but right now thats not my concern).

Then, as I said, you will likely have to modify the code.  The emergency dump of 
.pdb files is probably not going to be useful in any way, and the environment 
variable that controls its behavior only turns it off, not on.



Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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