> ntt=3, tempi=0.0, temp0=300.0, gamma_ln=5.0,
This seems like rapid warming, though I don't know what gamma_ln is.
Gradual warming avoids instability owing to initial force field
violations. Although it seems to me your minimization would have
solved any serious problems. Try gradually increasing temp0 from
10-300K over some period that should depend on system size. A
single residue can be warmed in a few steps while something in
the tens of thousands of atoms may take much longer. Look to the
literature for actual numbers.
Bill
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Received on Sun Aug 01 2010 - 23:00:05 PDT
