normal Hybrid model using virtual sites

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2 years 7 months ago #9213 by Audrey
Hybrid model using virtual sites was created by Audrey
I am trying to go through the tutorial and i'm stock at several levels.

Firstly when i try to run the hybrid model in vacuum, i receive the error
"atomtype vN0 line 679 in hybrid.top not found" , whereas this atom type is properly defined in the ffnonbonded.itp and atomtype.atp in the VACUUM directory I am working in.
I would like to be guided on how to solve this error.

Thanks in advance

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2 years 6 months ago #9269 by p278107
Replied by p278107 on topic Hybrid model using virtual sites
Hi there,
As you said it should work. Maybe some typo in the .itp file. You can try the following options:
1. Compared with the worked version of hybrid.top and ffnonbonded.itp and you may find the difference. Or you can just use the worked either ffnonbonded.itp or hybrid.top directly in your VACUUM directory. Then you will know which file is problematic.
2. This tutorial is written at least 4 years ago. Maybe try older versions of Gromacs, e.g. Gromacs 5x.
Good luck.
Liuyang

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