Dear Amber users,
I’m following the amber A26 tutorial: Adaptive Steered Molecular Dynamics.
As I haven’t installed the parallel version of amber, I’m running each step of the equilibration separately.
When running the density equilibration step, I keep getting the following error message:
error in reading namelist cntrl
Here is my input file:
Density Equilibration
&cntrl
imin=0, nstlim=250000, dt=0.002,
irest=1, ntx=5,
ntc=2, ntf=2, ntb=2, ntp=1, taup=1.0,
cut=8.0, iwrap=1, ig=-1,
ntpr=10000, ntwx=10000, ntwr=10000,
ntt=3, gamma_ln=5.0, temp0=300.0,
ntr=1, restraintmask=':1-12', restraint_wt=20.0,
ioutfm=1, barostat=2,
/
error in reading namelist cntrl
And here is the original input file provided in the tutorial:
Density Equilibration
&cntrl
imin=0, nstlim=250000, dt=0.002
irest=1, ntx=5,
ntc=2, ntf=2, ntb=2, ntp=1, taup=1.0,
cut=8.0, iwrap=1, ig=-1
ntpr=10000, ntwx=10000, ntwr=10000,
ntt=3, gamma_ln=5.0, temp0=300.0,
ntr=1, restraintmask=":1-12", restraint_wt=20.0
ioutfm=1, barostat=2,
/
I’ve looked into the amber archives but after changing the input file provided in the tutorial, I keep getting the same error message. As you can see, I've added a few commas and I’ve changed the double quotes for single ones in the restraintmask.
I have no clue of what is wrong.
Thank you for any suggestion,
Ruth
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Received on Mon Nov 02 2015 - 01:30:05 PST
