Dear amber User, I have run a production run of 100 nanosecond after
equilibration. And when I am trying to restart the simulation from .rst
file after 100 nanosecond production run following error is coming in .out
file
ERROR: I could not understand line 53937
-0.2190498 -0.3801701 -0.2146155 0.2120442 -0.0483578 -0.1870282
in .rst file, from 53937 line velocity information is given.
the .in file is as follows:
Constant pressure constant temperature production run
&cntrl
nstlim=500000, dt=0.002, ntx=5, irest=1, ntpr=50, ntwr=50, ntwx=50,
ntwv=50,
temp0=300.0, ntt=3, gamma_ln=1.0, ioutfm=1,
ntb=2, ntp=1,
ntc=2, ntf=2,
&end
please help me out in resolving this problem
thank you
*Atul Kuamr jaiswal*
Research Scholar
School of Computational and Integrative Sciences
Centre for Computational Biology and Bioinformatics (CCBB)
JNU,New Delhi
India.
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Thu May 12 2016 - 00:30:03 PDT
