[gmx-users] forcefield with shell model and buckingham potentials
shnek at tiscali.cz
Thu Jul 7 10:17:48 CEST 2005
we've parametrized a potential for zeolite, water and ions based on
shell model and buckingham potentials. now, we'd like to use it in gromacs.
has anyone done something similar, i.e. shell model and/or buckingham
potential based force field? if yes, would it be possible to get the
force field files? i'm a newbie to gromacs and some teplate would
definitely help to get me started...
as soon as the files will be ready, we intend to make it available to
others, so it would be added to the "contributed parameters" section of
the gromacs website...
thank you for your help. best regards,
_ at _"
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