mirror of
https://github.com/cp2k/cp2k.git
synced 2026-07-28 22:25:32 -04:00
71b2f738d4
other tests to check that amber and fist will be compatible in the future.. Introduced a keyword to avoid the scaling of the cutoff energy.. In this way amber and fist give exactly the same results.A bug fix also in the topology_converter.. cosmetics around.. reset 2 regtests. svn-origin-rev: 5204
9 lines
413 B
Text
9 lines
413 B
Text
REMARK MOL
|
|
ATOM 1 C1 MOL 1 2.155 -0.393 0.000
|
|
ATOM 2 O2 MOL 1 2.881 -1.384 0.000
|
|
ATOM 3 H3 MOL 1 0.640 -0.546 0.000
|
|
ATOM 4 N4 MOL 1 2.630 0.855 0.000
|
|
ATOM 5 H5 MOL 1 1.993 1.638 0.000
|
|
ATOM 6 H6 MOL 1 3.628 1.015 0.000
|
|
TER
|
|
END
|