[AMBER] Problem with AMBER 11 and distance restraints

From: Pablo Dans Puiggròs <pdans.mmb.pcb.ub.es>
Date: Mon, 9 May 2011 17:23:31 +0200

Hi,
I'm trying to do some MD with sander.MPI and distance restraints (nmropt=1)
in AMBER 11.
No matter how I write the restraints I always get the same message:

Error: Invalid atom or grouping specified in restraint.
restraint = "distance( :4.P :25.Na+ )"

If I ask the ambmask about these atoms I get the right answer.

This is my input file:

---------------------------------------------------
Equilibration
 &cntrl
   imin=0, irest=1, ntx=5,
   ntt=1, tempi=298.15, temp0=298.15, tautp=2.5,
   ntp=1, pres0=1.0, taup=2.5,
   ntb=2, ntc=2, ntf=2, cut=10.0,
   ntr=0, nmropt=1,
   nstlim=250000, dt=0.002, t=0.0, nscm=5000,
   ntpr=500, ntwx=500, ntwe=0, ntwr=5000,
 &end
 /
 &wt type='TEMP0',
   istep1=0, istep2=0,
   value1=298.15, value2=298.15,
 /
 &wt type='REST',
   istep1=0, istep2=0,
   value1=1.0, value2=1.0,
 /
 &wt type='END'
 /
 LISTIN=md2in.RST
 LISTOUT=md2out.RST
 DISANG=genericNaMG.RST
 /
 &end
---------------------------------------------------

and this is my DISANG file:

---------------------------------------------------
 &rst restraint = "distance( :4.P :25.Na+ )",
      ifvari= 0,
      ialtd= 0,
      r1= 2.75,
      r2= 2.75,
      r3= 4.25,
      r4= 4.25,
      rk2= 5.0,
      rk3= 5.0,
 /
---------------------------------------------------

please guide me!

thanks.
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Received on Mon May 09 2011 - 08:30:05 PDT
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