AMBER Archive (2007)

Subject: AMBER: Restart Files

From: Steve Seibold (seibold_at_chemistry.msu.edu)
Date: Fri Mar 02 2007 - 09:26:03 CST

Hello Amber

 

Sorry, but I am afraid I have what is probably a simple question. I have
been running gb simulations (MD) with NTX=1 and IREST=0 and out putting
restart files. However, I thought I should be running using the restart
file's velocities of the former run to extend my production runs (MD).
Thus, I set NTX=5 and IREST=1. When I did this my simulation freezes at
the point "ATOMIC COORDINATES AND VELOCITIES" shown in the output file.
It is as if it is stuck searching for the velocity inputs. Can I use
NTX=5 and IREST=1 for implicit solvent? I know that I do not have box
information; is that the problem?

 

Any advice/explanation would be greatly appreciated. I tried reading
through the manual and search the AMBER web site, but could not locate
anything that explicitly addressed this.

 

Cheers, Steve

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu