Dear Amber users,
I want to simulate protein and organic molecule system.
So, I prepared topology and coordinates files using antechamber and tleap.
I minimized this system below input file.
minimization
&cntrl
imin=1,
maxcyc=2000, cut=10.0,
ntpr=100, ntb=0,
/
After minimization, I tried to equilibrate this system below input file.
md1.in (10K, 1fs x 5000steps) : Initial Equilibriation
&cntrl
imin=0, nstlim=10000,
ntf=2, ntb=2, cut=8.0,
ntt=1,
temp0=10.0, tautp=0.2,
ntc=2, tol=0.00002,
ntp=2, taup=0.2,
ntpr=1000, ntwe=1000, ntwx=1000,
/
But, I could not execute equilibriation. Sander of Amber10 only
showed below message.
-------------------------------------------------------
Amber 10 SANDER 2008
-------------------------------------------------------
I could equilibrate another system using above input file on sander of AMBER8.
Do you have any advice on this situation?
Best Regards,
--
_____
SEKIJIMA Masakazu, Ph.D.
Mail: sekijima.gsic.titech.ac.jp
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Received on Mon Jul 06 2009 - 10:54:40 PDT
