diff --git a/ensemble_md/tests/data/coord_swap/output_D.gro b/ensemble_md/tests/data/coord_swap/output_D.gro index 6955912..3697984 100644 --- a/ensemble_md/tests/data/coord_swap/output_D.gro +++ b/ensemble_md/tests/data/coord_swap/output_D.gro @@ -21,9 +21,9 @@ Protein in water 1J2K H11 19 4.7855296 5.1634459 2.6281769 0.000 0.000 0.000 1J2K H12 20 4.8469658 5.2264252 2.4736989 0.000 0.000 0.000 1J2K H13 21 4.9016318 5.2935543 2.6352797 0.000 0.000 0.000 - 1J2K HV14 21 5.0237503 5.3428926 2.6540799 0.000 0.000 0.000 - 1J2K HV15 22 4.8513546 5.4049191 2.6414304 0.000 0.000 0.000 - 1J2K HV16 23 4.9280410 5.2066817 2.8707309 0.000 0.000 0.000 - 1J2K HV17 24 4.9172225 5.3824968 2.8867180 0.000 0.000 0.000 - 1J2K HV18 25 4.7816763 5.2949572 2.8441288 0.000 0.000 0.000 + 1J2K HV14 22 5.0237503 5.3428926 2.6540799 0.000 0.000 0.000 + 1J2K HV15 23 4.8513546 5.4049191 2.6414304 0.000 0.000 0.000 + 1J2K HV16 24 4.9280410 5.2066817 2.8707309 0.000 0.000 0.000 + 1J2K HV17 25 4.9172225 5.3824968 2.8867180 0.000 0.000 0.000 + 1J2K HV18 26 4.7816763 5.2949572 2.8441288 0.000 0.000 0.000 6.81420 6.81420 4.81837 0.00000 0.00000 0.00000 0.00000 3.40710 3.40710