> As the manual script shows, constant V equ is essential to place the adding
> solvate to reasonable positions and regulate the temperature at the same
> time. I have make a trail to directly heat the system after minimization
> with constant pressure, but this work failed for some atoms with unlimited
> rate (*****). I assume the heat precedure makes the system unstable when it
> go along with constant pressure.
In this case one needs to warm slowly, then it should be ok.
Bill
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Received on Fri Jul 09 2010 - 22:30:03 PDT
