about molecular dynamics

From: ronnie <s020405.mailserv.cuhk.edu.hk>
Date: Wed, 30 Apr 2003 09:09:25 +0800


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
Received on Wed Apr 30 2003 - 02:53:01 PDT
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