Hi there,
If I have an off (library) file and a pdb file for molecule A (say
A.lib abd A.pdb respectively) , I noticed that antechamber and parmchk
does not read off file format inputs, inputs are -f format (prepi,
prepc, ac ,mol2) : outputs are a different matter. If I wish to
produce an frcmod file for molecule A (residue A) A.frcmod in
conjunction with A.lib , is there a direct method to produce the
frcmod file relative to the off file which is needed to fully specify
all the parameters for a molecular dynamics run by then loading these
files in tleap to produce the prmtop and input coordinate files ?
Advise and opinions would be appreciated.
Chris
--
Christopher G Jesudason
Chemistry Department
University of Malaya
50603 Kuala Lumpur
Malaysia
email: jesu.um.edu.my
tel: (h/p) 016-341-5157
Office fax: 603-79674193
Office Tel: 603-7967-4270
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Received on Tue Aug 09 2016 - 05:00:02 PDT
