AMBER Archive (2008)

Subject: AMBER: RESTRAINTS: no valid redirection found

From: Francesco Pietra (
Date: Mon Nov 17 2008 - 11:15:17 CST

With pmemd (i.e., I can't use restraintmask) in Amber10 the following file

 Heating gradually under GB conditions
 with restraint on Cl-
 Then continuing equilibration at 300K.
 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,
 &wt TYPE='TEMP0', istep1=0, istep2=600,
 value1=290.0, value2=300.0,
 &wt TYPE='END'
 Keep Cl- 427 restrained
RES 427

(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
 TEMP0 0 600 290.000000 300.000000 0 0

  No valid redirection requests found
                          ** No restraint defined **

                  Done reading weight changes/NMR restraints

In previous procedure (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?


francesco pietra
The AMBER Mail Reflector
To post, send mail to
To unsubscribe, send "unsubscribe amber" (in the *body* of the email)