Hello Folks,
I am having trouble with the DUMPAVE file that amber is giving me. I am
restraining the CoM distance between two pairs of atoms. The restraint
itself appears to work fine but the output file from DUMPAVE (dis.dat) is
giving me a value of 0.000 for all the distances.
My in file is:
&cntrl
nstlim=250000, dt=0.002, ntx=5, irest=1,
ntpr=1000, ntwr=25000, ntwx=1000,
ntt=3, temp0=310.0, gamma_ln=3.0, ig=-1,
ntp=1, pres0 = 1.0, taup=2.0,
ntc=2, ntf=2, iwrap=1, ntb=2,
cut = 10.0, ioutfm = 1,
nmropt=1
/
/
&wt type='DUMPFREQ', istep1 = 50,
/
&wt type='END',
/
DISANG=dis.restraint
DUMPAVE=dis.dat
and my dis.restraint file is:
&rst iat=-1,-1, r1=39.7, r2=40.2, r3=40.2, r4=40.7, rk2=500., rk3=500.,
ir6=0, ialtd=0, iresid=0, / igr1=6229,6251, igr2=9515,9516, /
/
Is there something that I am missing? I have tried using the same format
with only two atoms and not two pairs of atoms and this works fine.
Thanks in advance for your help,
Ryan
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Received on Wed Jan 02 2019 - 15:00:02 PST
