AMBER Archive (2003)

Subject: about molecular dynamics

From: ronnie (s020405_at_mailserv.cuhk.edu.hk)
Date: Tue Apr 29 2003 - 20:09:25 CDT

Hello,

When i am running the Molecular dynamics simulated annealing in vacuum with
distance constraints (7col.dist), there is an error : r1 -> r4 (and r1a ->
r4a) must be monotonically increasing; Offending restraint:
******
H8 ( 173)-H1' ( 140) NSTEP1= 0 NSTEP2 =0
R1=1.300 R2=1.800 R3=0.000 R4=0.500

But when I look into the RST.dist
there is:
r1=1.30, r2=1.80, r3=3.47, r4=3.97.

Can I have any help to solve this problem?

yours, Ronnie