[AMBER] External electric fields cannot be used when npt > 0

From: 李明玉 <santaclaus.sjtu.edu.cn>
Date: Sat, 6 Feb 2021 01:19:49 +0800 (CST)

Hi Amber users,

I want to use an external electric field in Amber 18.

Is there a way how to do such simulations with both external electric field and pressure on (ntp=2)?
> How about using ntp=1, barostat=2? (one answer)
It doesn't work!

I am very curious why is it designed in this way?

> They were then extended to study the effects of electric fields, either at constant pressure and constant temperature (1 atm and 300 K) (take the article for an example)
Many studies carried out like this. It has some rationality

Any suggestions on what I might have done wrong would be much appreciated.

Many thanks,

AMBER mailing list
Received on Fri Feb 05 2021 - 10:00:02 PST
Custom Search