Awesome - thanks.
What about the working with TI and IPS?
On 2/11/14, 2:11 PM, "Pengfei Li" <ldsoar1990.gmail.com> wrote:
>Hi Dr.Walker,
>
>I have just created the test cases and will push it to remote master
>branch right now.
>
>All the best,
>Pengfei
>
>On Feb 11, 2014, at 5:05 PM, Ross Walker <ross.rosswalker.co.uk> wrote:
>
>> 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 - 14:30:03 PST
