• Jason Swails's avatar
    Change the default so that NBFIX amber topology files use a long-range · fee9a5b8
    Jason Swails authored
    correction by default. Then add a test for using the long-range correction and
    _not_ using the long-range correction.  Comment out the test using the
    long-range correction since it currently segfaults.  When the fix for the
    segfault is added, this test can be reinstated (but the energy has to be
    updated)
    
    This change in default makes it consistent with the default behavior for the
    classical NonbondedForce, and I would have set that as the default to begin with
    if I had known it was supposed to work.
    fee9a5b8
TestAmberPrmtopFile.py 11 KB