On Fri, Aug 04, 2017, Aishwarya Venkatramani wrote:
> Could not open file leaprc.ff02: not found
You have to read the manual carefully (and maybe we should try to make this
more prominent.) ff02 and related force fields are listed in Section
3.9 as "obsolete force fields". At the beginning of that section, it says
"The leaprc files that load these files have been moved to
$AMBERHOME/dat/leap/parm/oldff" -- that is actually a typo: should be
$AMBERHOME/dat/leap/cmd/oldff. (I'll submit a fix to the manual.)
So: you need to tell tleap to "source oldff/leaprc.ff02pol.r1" -- you almost
certainly want the "revised" parameters, as described in section 3.9.4
of the Reference Manual.
If you are serious about such simulations, you might want to contact Prof.
Yong Duan at UC Davis, to see if he has more recent parameters that he might
want to recommend.
....dac
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Received on Fri Aug 04 2017 - 08:30:04 PDT
