I'm sorry to disturb you again.
The previous questions have been solved. I delete the [ atomtypes ]
description in the CO2.itp file and then the error is removed.
But I have another question to ask you, can you tell me the meaning of
molname, nrexcl, resnr and residue in the itp files, I read the manual, but
I could not understand the directions. What is the number of CO2's nrexcl?
And the other question is when running "mdrun", it prompts me
Fatal error:
More than one settle type.
Suggestion: change the least use settle constraints into 3 normal
constraints.
What should I do to solve this question?
Thank you very much.
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