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No fixing for MD runs #1197
Description
Currently, is not not allowed to fix specific atoms during MD runs:
Line 1116 in 8964b4f
For example, from .trj:
674
energy: -94.049856813891 gnorm: 0.314241912651 xtb: 6.7.1 (5145905)
C 4.70246869400000 10.28811103000000 -1.02645944800000
C 5.62575251800000 10.38729071000000 -2.23879553800000
--
674
energy: -92.995791139908 gnorm: 0.944844465047 xtb: 6.7.1 (5145905)
C 5.06988918103170 10.19282259781385 -0.76578077554437
C 5.77021606477175 10.48314735909728 -2.14872274256429
And first atom is fixed.
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