[gmx-users] gmx trjconv -center not working?
Mala L Radhakrishnan
mradhakr at wellesley.edu
Fri Feb 8 14:08:54 CET 2019
Thanks -- but I don't want -pbc mol because that keeps my molecules whole,
which I don't want. I actually want to keep the shape of the cubic box for
my purposes. Maybe I'll try -pbc atom -ur compact, but I think I tried that
and it didn't work -- but will try again.
On Fri, Feb 8, 2019 at 5:19 AM Rajat Desikan <rajatdesikan at gmail.com> wrote:
> Hi Mala,
> Please combine -center with "-pbc mol -ur compact" and check.
> Dr. Rajat Desikan
> Invictus Oncology, Delhi
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Mala L. Radhakrishnan
Whitehead Associate Professor of Critical Thought
Associate Professor of Chemistry
106 Central Street
Wellesley, MA 02481
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