Good afternoon,
I would like to convert my data into the GROMACS file type because I
need to use an analysis tool only written for GROMACS. It's easy enough
to convert a trajectory file in cpptraj:
parm piggy.prmtop
trajin full_no_waters.mdcrd 1 last 1
autoimage
trajout gromacs.trr trr
go
quit
It does not seem, from the options in the manual, that cpptraj has a way
to produce an associated parameter file in the GROMACS format. This
confuses me, because I am unsure what good a GROMACS trajectory would be
without the associated topology file. Under parmwrite, the manual seems
to imply that one can select an alternative format for the parameter
file (but the manual gives no examples of what formats are possible). Is
it possible to convert Amber topology files to GROMACS style using the
parmwrite keyword in cpptraj?
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Received on Thu Mar 10 2016 - 13:00:03 PST
