[AMBER-Developers] 12-6-4 LJ Commit.

From: Ross Walker <ross.rosswalker.co.uk>
Date: Tue, 11 Feb 2014 14:05:00 -0800

Test Cases???

And does this work with TI? What about IPS? - Don't see any protections
for that.

get_nb_energy.i, pairs_ips_calc.i and pairs_calc.i are about to get a
massive overhaul so without any test cases there is no guarantee this
addition will be working afterwards. 

----
commit d7229746499c7e3b2f065146a4425a66ae583e9a
Author: Pengfei Li <ldsoar1990.gmail.com>
Date:   Tue Feb 11 15:35:35 2014 -0500
add lj12-6-4 to PMEMD
-----------------------------------------------------------------------
Summary of changes:
src/pmemd/src/get_nb_energy.i   | 164
++++++++++++++++++++++++++++++++++++++--
src/pmemd/src/mdin_ctrl_dat.F90 |  18 +++--
src/pmemd/src/pairs_calc.i      | 134 +++++++++++++++++++++++++++++++-
src/pmemd/src/pme_direct.F90    |   3 +
src/pmemd/src/pme_force.F90     |  10 +++
src/pmemd/src/prmtop_dat.F90    |  23 +++++-
6 files changed, 336 insertions(+), 16 deletions(-)
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Received on Tue Feb 11 2014 - 14:30:02 PST
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