On Wed, Oct 07, 2020, bgostyns.cbmm.lodz.pl wrote:
>
>I've recently tried to compile and run Amber20 and AmberTools20 on my
>Ubuntu 20.04.
>
>Unfortunately, it turned out that there's absolute no possibillity of
>using pdb4amber program or sourcing the amber.sh file.
Can you confirm that you have applied the updates (especially update.5)
for AmberTools? Run './update_amber --show-applied-patches' in your
amber20_src folder.
You don't say much about problems you have with sourcing amber.sh: do
you have an amber.sh file in $AMBER_PREFIX/amber20_src/amber20? What
happens if you source that file?
It's certainly possible that python programs will not work properly if
amber.sh is not sourced (since that script adds amber files to
PYTHONPATH). So, the underlying problem may be with amber.sh, and not
with pdb4amber.
> If there are more instances of this issue with other programs of
>Amber20- I don't know, since pdb4amber is so basic that I haven't even
>tried to check the other ones.
The problem you report seems likely to be specific to pytraj and
pdb4amber.
....dac
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Oct 07 2020 - 08:30:03 PDT
