tleap does not currently support writing a topology file with repartitioned
masses, and ParmEd is the only option for repartitioning within Amber.
If you describe what you mean by "some reasons", maybe it's straightforward
to make ParmEd work for you.
HTH,
Jason
On Tue, Nov 9, 2021 at 8:50 AM ABEL Stephane <Stephane.ABEL.cea.fr> wrote:
> Dear all
>
> I have a silly question. For some reasons I can not use ParmEd but would
> like to perform MD with Hydrogen Mass Repartitioning approach. So it is
> possible to modify a prmtop file and adjust the C and H masses without
> using ParmEd but using for instance tleap or another Amber tools ?
>
> Thank you
>
> Stephane
>
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--
Jason M. Swails
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Received on Tue Nov 09 2021 - 07:00:02 PST
