Hi, All:
I got the output in my minimization using sander:
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NSTEP ENERGY RMS GMAX NAME NUMBER
1000 -2.0389E+05 4.3919E-01 2.1121E+01 C 6398
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Sander input file:
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&cntrl
imin=1, maxcyc=1000, cut=8.5, ntb=2, ntp=1, igb=0,
&end
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The RMS is around 0.44.
1. Is it normal? In other minimization jobs, I even got 2.47 RMS.
2. If I want to do normal mode analysis, how could reach such RMS default
requirement(1e-5)? Does it depend my system(it is a native state)?
I really appreciate your kind help!
Jack
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Received on Wed Nov 17 2004 - 18:53:00 PST
