your system shouldn't explode at constant volume. are you sure you have ntb
set right? If it is unstable at constant V, make sure you equilibrate a
while at constant P, then switch to constant V.
On Tue, May 30, 2017 at 10:39 AM, michal biler <michal.biler.seznam.cz>
wrote:
>
> Dear Amber users,
>
>
>
>
> I want to use an external electric field in Amber 16. After specifying efz
> values, I got this error message:
>
>
>
>
> | ERROR: External electric fields cannot be used when npt > 0!
>
>
>
>
> If I turn off the pressure scalling (ntp = 0), the simulation runs, but of
> course, the system is kind of exploding as I do not have any pressure.
>
> I found a link to the similar question (http://archive.ambermd.org/201705/
> 0126.html) ...anyway, is there a way how to do such simulations with both
> external electric field and pressure on? I think, long simulations would
> not
> make a sense without ntp.
>
>
>
>
> Thank you!
>
> Michal
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Received on Tue May 30 2017 - 08:00:03 PDT
