AMBER: Restart Files

From: Steve Seibold <>
Date: Fri, 2 Mar 2007 10:26:03 -0500

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
To unsubscribe, send "unsubscribe amber" to
Received on Sun Mar 04 2007 - 06:07:54 PST
Custom Search