Hi all,
To find out if splitting a long simulation to some shorter simulations with
the aid of “irest=1” option, I performed two 40 ps test run for a DNA
dodecamer: 1) 40 ps integrated simulation and 2) 20 + 20 ps successive runs
(the 2nd 20 ps simulation was started y restart option “ntx=7” just after
the 1st 20 ps simulation). When I compared the resulting RMSD curves of the
backbone and also PDB files obtained at the end of the two 40 ps
simulations, I found that unexpectedly they are not the same!
Can anyone please guide on this problem?
Whit kind regard,
--
Ali
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Feb 28 2011 - 10:30:04 PST
