normal Martinize: Elnedyn definition error

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2 years 9 months ago #9197 by peter
Hello everyone,

I want to restrain my peptide with the Elnedyn approach. However, upon simulating the coarse-grained peptide with GROMACS, I receive the following error:

ERROR 1 [file prot_X.itp, line 1162]:
  Incorrect number of parameters - found 1, expected 2 or 4 for Bond (after
  the function type).

And this is the line defined in the [bonds] section.

    1     9      1   0.68698 RUBBER_FC*1.000000

Could someone kindly let me know how to resolve this issue? Thank you very much for your assistance.

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2 years 9 months ago #9200 by peter
Replied by peter on topic Martinize: Elnedyn definition error
The "RUBBER_FC" term need not be defined in the MDP file if it is already defined in the ITP file.

If it is defined, then a value needs to be given to the "-DRUBBER_FC". Else, GROMACS treats the "RUBBER_FC" term as undefined in the ITP file.

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