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No fixing for MD runs #1197

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foxtran opened this issue Feb 13, 2025 · 0 comments
Open

No fixing for MD runs #1197

foxtran opened this issue Feb 13, 2025 · 0 comments
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unconfirmed This report has not yet been confirmed by the developers

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@foxtran
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foxtran commented Feb 13, 2025

Currently, is not not allowed to fix specific atoms during MD runs:

xtb/src/prog/main.F90

Line 1116 in 8964b4f

fixset%n = 0 ! no fixing for MD runs

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.
@foxtran foxtran added the unconfirmed This report has not yet been confirmed by the developers label Feb 13, 2025
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