On Fri, Jun 01, 2012, Sajeewa Pemasinghe wrote:
>
> After heating my system up to 300K with the mdin.2 input file (shown below)
> I am trying to equilibrate my system at 300K (gradually removing
> constraints) using mdin.3 input file (shown below). Instead of starting at
> 300K and proceeding at 300K the simulation starts at a temperature of 200K
> and increases temperature at every step.
You mdin.3 file sets irest=1, which will start the simulation at the same
temperature as the last one ended. Check that comparison. As per my usual
advice: when you have problems, run a short simulation with ntpr=1 to see more
about what is going on.
We don't recommend using ntt=1 for implicit solvent simulations; ntt=3 will
give you much better temperature regulation.
FWIW, we don't recommend using eedmeth=5 either. Please be *sure* that is
what you really want to do.
....dac
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Received on Fri Jun 01 2012 - 07:00:04 PDT
