AMBER Archive (2004)

Subject: Re: AMBER: restraints error

From: David A. Case (case_at_scripps.edu)
Date: Fri Jun 25 2004 - 12:32:48 CDT

On Fri, Jun 25, 2004, Venkata S Koppuravuri wrote:
>
> ----------------
> #simulated annealing protocol
> #
> #
> &cntrl
> nstlim=40000, pencut=-0.001, nmropt=1,
> ntpr=100, ntt=1, ntwx=200,
> cut=15.0, ntb=0, vlimit=20,
> ntr=1,
> lastist = 7500000, lastrst = 7500000,
> /
> &ewald
> eedmeth=5,
> /
> &end
> #
> &wt type='TEMP0', istep1=0,istep2=500,value1=0.,
> value2=100., /

...

> &wt type='END' /

Here you need a title card, and a restraint weight; for example:

restraint residues 122-126
  5.0
> RES 122 126
> END
> END

...dac

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu