AMBER Archive (2003)

Subject: Re: about molecular dynamics

From: Carlos Simmerling (carlos_at_csb.sunysb.edu)
Date: Tue Apr 29 2003 - 20:14:39 CDT

can you send the entire rst.dat file?
or are there a lot of them? send the whole section
for that restrtaint.
carlos

----- Original Message -----
From: "ronnie" <s020405_at_mailserv.cuhk.edu.hk>
To: <amber_at_heimdal.compchem.ucsf.edu>
Sent: Tuesday, April 29, 2003 9:09 PM
Subject: about molecular dynamics

> 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
>
>