Re: [AMBER] MMGBSA script file

From: Rui Chen <>
Date: Mon, 16 Dec 2019 20:57:47 -0700


I have a follow up question, in my system, there are glycans, do I always
need to use the bond commands to generate the disulfide bonds and the bonds
between Asp and glycans?

Best regards,

On Mon, Dec 16, 2019 at 5:27 PM Rui Chen <> wrote:

> Hello,
> I am running *MMGBSA* on our local cluster. I am confused with one of the
> commands.
> Sometimes "*source /etc/profile.d/*" works, sometimes I got
> error "ImportError: Could not import Amber Python modules. Please make sure
> you have sourced /cm/shared/apps/amber16/ (if you are using
> sh/ksh/bash/zsh) or /cm/shared/apps/amber16/amber.csh (if you are using
> csh/tcsh)"
> So I used this command line to "*source /cm/shared/apps/amber16/*"
> and it works.
> May I ask what's the difference between these two commands? Which one
> should I use?
> Best regards,
> Rui
AMBER mailing list
Received on Mon Dec 16 2019 - 20:00:02 PST
Custom Search