On Sun, Dec 04, 2011, Brian Radak wrote:
> Minimization usually (always?) ignores PBCs.
This is not correct; just noting that to prevent further confusion in a long
thread.
There should be no need to minimize between doing a constant volume and and
constant pressure equilibration. In fact, the safest thing to do is to
make sure irest=1 (so you are continuing from a previous run), and that the
only change to the input is from ntb=1,ntp=0 --> ntb=2,ntp=1. In the constant
pressure run, set ntpr=1 and nstlim=50, and make sure that the energies at the
first step of the constant pressure run match those at the last step of the
NVT equilibration. [I'm wondering if there is some problem with how you are
naming the input files--be sure that restart file from the previous step is
indeed used as the input file for the next step.]
....dac
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Received on Mon Dec 05 2011 - 05:30:04 PST
