AMBER Archive (2000)

Subject: restraints + potential

From: Eoin Galligan (paxeg_at_unix.ccc.nottingham.ac.uk)
Date: Tue Dec 19 2000 - 06:22:35 CST

Dear All

I am in the process of debugging a 'belly dynamics' sim, where I also am
using potential restraint to hold two atoms in place. The belly atoms are
specified in GROUP format, and the restraints look as follows

&rst
   iat = 1690,2590,
   r1=50.31,r2=52.51,r3=52.51,r4=54.71,
   rk2=100, rk3=100,
 &end

 From advice that I've been given it appears that restraints and belly
dynamics should not be contained in the same input file. So what is the
correct way to set these parameters up - can anyone point me in the right
direction? Thanks in advance for any help.

With Regards, Eoin Galligan

tel: 0115 9515151 ext 66272
mobile: 07968 349629
mobile email: eoingalligan_at_sms.genie.co.uk
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Laboratory of Biophysics and Surface Analysis,
Institute of Pharmaceutical Sciences,
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