AMBER Archive (2008)

Subject: AMBER: RESTRAINTS: no valid redirection found

From: Francesco Pietra (chiendarret_at_gmail.com)
Date: Mon Nov 17 2008 - 11:15:17 CST

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
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" (in the *body* of the email)
      to majordomo_at_scripps.edu