On Mon, Jun 24, 2019, Franz Waibl wrote:
>
>I am working on a system containing of 2 chains in explicit TIP3P
>solvent, and I want to restrain the solute for subsequent GIST
>calculations. However, the density of the NpT equilibrated system is
>significantly different depending on the restraint_wt setting.
Can you try a quick calculation with barostat=2? This avoids using the
virial, but I don't know if it solves the (thorny?) problem of how to
scale the box size while keeping some parts fixed (at their "unscaled"
positions.)
I hope others will chime in here: I know others on the list have thought
more about this issue than I have.
...dac
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Jun 24 2019 - 05:30:06 PDT
