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
