AMBER Archive (2008)

Subject: Re: AMBER: RESTRAINTS: no valid redirection found

From: Robert Duke (rduke_at_email.unc.edu)
Date: Mon Nov 17 2008 - 11:34:50 CST

I don't see an ntr=1 in the &cntrl. - Bob Duke
----- Original Message -----
From: "Francesco Pietra" <chiendarret_at_gmail.com>
To: "Amber" <amber_at_scripps.edu>
Sent: Monday, November 17, 2008 12:15 PM
Subject: AMBER: RESTRAINTS: no valid redirection found

> With pmemd (i.e., I can't use restraintmask) in Amber10 the following
> heat5.in file
>
> Heating gradually under GB conditions
> with restraint on Cl-
> Then continuing equilibration at 300K.
> &cntrl
> imin=0, irest=0, ntx=1, ntb=0,
> igb=5, ntc=2, ntf=2,
> ntt=3, gamma_ln=2.0,
> nstlim=3000, dt=0.002,
> ntpr=100, ntwx=100,
> tempi=290.0, temp0=300.0,
> cut=999.0, rgbmax=999.0,
> nmropt=1
> /
> &wt TYPE='TEMP0', istep1=0, istep2=600,
> value1=290.0, value2=300.0,
> /
> &wt TYPE='END'
> /
> Keep Cl- 427 restrained
> 32.0
> RES 427
> END
> END
>
> (actually there are several other C-, same layout)
>
> did not succeed in imposing positional restraints, as from the out file:
>
> begin time read from input coords = 10.000 ps
>
>
>
> Begin reading energy term weight changes/NMR restraints
> WEIGHT CHANGES:
> TEMP0 0 600 290.000000 300.000000 0 0
>
> RESTRAINTS:
> No valid redirection requests found
> ** No restraint defined **
>
> Done reading weight changes/NMR restraints
>
>
> In previous procedure heat4.in (from which heat4.rst was used to
> launch this procedure) there was no positional restraint. Does ""No
> valid redirection" mean that positional restraint should be placed
> before weigth restraint?
>
> Thanks
>
> francesco pietra
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