Dear naimah,
I have certainly inverse problem. I simulated several imidazolium-based ILs
by DL_POLY code using of all- atom Canongia Lopes force field parameters
(JPC B 2004); but now I like more study these liquids by GROMACS code.
I think that you should firstly convert GROMACS input files (*.gro,
*.top/*.itp, *.mdp) to DL_POLY input files (CONFIG, CONTROL, and FIELD).
afterwards, you can start simulations with DL_POLY and get the OUTPUTs. what
is the specific source of your OPLS_AA force field!. Is it from Lopes
parameters?!. if I see your GROMACS input files of ILs , may be I can help
you for constructing of DL_POLY file. by this order, may be my problem will
be also solved because I start with GROMACS code now, while I worked by
DL_POLY several years. I needed any help for convert IL input files of
DL_POLY to GROMACS!
Best Regards,
MH Kowsari
Isfahan University of Technology
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Message: 3
Date: Tue, 23 Feb 2010 21:05:34 -0800 (PST)
From: naimah haron naimah <cimot_im...@yahoo.com>
Subject: [gmx-users] Converting Gromacs output files to dl_poly output
files.
To: gromacs <gmx-users@gromacs.org>
Message-ID: <133636.25838...@web36507.mail.mud.yahoo.com>
Content-Type: text/plain; charset="us-ascii"
Dear Gromacs users,
I simulated ionic liquids by GROMACS code. The force field that I used was
OPLS-AA.
Now, I like continuous my work on these ionic systems by DL_POLY code. Have
anyone know the
proper/simple way for converting GROMACS output files to DL_POLY output.
Thanks
IMA
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