On Fri, 24 Feb 2017 19:11:53 +0300
Artem Shekhovtsov <job.shekhovtsov.gmail.com> wrote:
> Hi! I have a problem with blowing system on relative free energy
> calculation.
> I finished tutorial A9 without problem and decided to try simulate
> some simple system.
> End states of simulation is n-butane and isobutane.
> So I prepared starting files and parametrize molecules in antechamber.
> I want to do main cycles (minimization -> heating -> pressuring ->
> md) at each lambda point of simulation, not only at lambda = 0.5.
> My system blew at "lambda = 0.05 decharge stage"
Ah, right. That can be done with ifsc=0.
Have you tried to minimize at, say, lambda=0.5 and use this structure
to go into heating? Have you had success with any other nearby lambda
and tried to start from that end structure?
Cheers,
Hannes.
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Received on Fri Feb 24 2017 - 09:00:04 PST
