Dear Amber users,
We have carried out implicit solvation method for the simulation of our
system (peptide)containing 42 amino acids. Everything went fine upto the
heating step. But in the equilibration step we faced the problem.
We have problem with the rst file.
The rst file contains ********. So the file is not able to read for the
next step of simulation.
Here is the equilibration input file:
&cntrl
imin=0, irest=1, ntx=5,
nstlim=100000, dt=0.002,
ntc=2, ntf=2,
ntt=1, tautp=0.5,
tempi=325.0, temp0=325.0,
ntpr=500, ntwx=500,
ntb=0, igb=1,
cut=999.,rgbmax=999.
/
Thanks in advance .
with best regards,
Venkat
--
M.V.Satish Kumar,
Research Scholar,
Department of Biotechnology,
IIT,
Guwahati-781 039
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Aug 25 2014 - 04:30:02 PDT
