On Fri, Jul 01, 2011, e p wrote:
> I do your suggestion but I have a problem
Did you read the error message? As Amber messages go, this is a very
informative one:
ERROR: r1 -> r4 (and r1a -> r4a) must be monotonically increasing; Offending restraint:
******
H ( 2391)-HG ( 2872) NSTEP1= 0 NSTEP2= 0
R1 = -97.000 R2 = 4.000 R3 = 3.000 R4 = 103.000 RK2 = 5.000 RK3 = 5.000
Also, you will certainly need to equilibrate your system before running
advanced "jar" calculations.
...dac
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Sat Jul 02 2011 - 06:30:03 PDT
