[AMBER] external electric field in Amber 16

From: michal biler <michal.biler.seznam.cz>
Date: Tue, 30 May 2017 16:39:20 +0200 (CEST)

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!

AMBER mailing list
Received on Tue May 30 2017 - 08:00:02 PDT
Custom Search