Your T5H1 seems to contain only hydrogens? How did you prepare your
mapping file? Using pdb2map? Please give more details. Denis
On 14.04.2020 04:04, 谢信锐 wrote:
Hi,
I encountered a problem when I use ctp as follows:
ERROR: Could not allocate MD atoms to QM atoms or weights in fragment T5H1 in
segment T5H1 in molecule T5H1 due to inconsistent number of columns (MD: 93,
QM: 93) Weights: 0).
NOTE: To define an MD atom without QM counterpart, insert a single ':' in the
associated QM-atoms column and specify a mapping weight of 0.
an error occurred:
Inconsistency in mapping file.
I compared the sample mapping.xml, and found that the mapping.xml I prepared has not
</weights> . Please see attachment!
I guess that I know how to define weights, I should define them by myself ?
Could you give me some suggestions?
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