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hernanchavezthielemann / GRO2LAM

Gromacs to Lammps simulation converter
MIT License
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Problem #008 here #split_dihedral_improper #66

Open 13Ta6i2yo5 opened 4 weeks ago

13Ta6i2yo5 commented 4 weeks ago

Hi,

I put gro and top files in gro2lam and autoloaded itp files. here is the output results. I recently started using gro2lam and do not know yet about how to use enough to fix this problem, saying "Problem #008 here #split_dihedral_improper" in the script below. image

What does this error actually mean by saying this?

I want gro2lam to work properly and convert files of gromacs to that of lammps. I need the solution regarding to how and which part of itp file I should rewrite.

It would be really appreciated if anyone give me some advice. let me know if you need the input file I put in. I'll share them with text.

Taiyo Moriguchi

hernanchavezthielemann commented 3 weeks ago

Hello Taiyo @13Ta6i2yo5,

thank you for sharing your problem, I saw your question, and I think you are trying to use Fourier dihedral maybe? now looking at Gro2Lam code:

    _admitted_dihe_ = ['1', '3', '9']
    _admitted_impr_ = ['2', '4']

I believe I never had to implement that dihedral type, mainly because I lacked a (trustworthy) example, and LAMMPS needs to be compiled with MOLECULE and EXTRA-MOLECULE packages to use that dihedral. are you using Dihedral type 5 in your GROMACS files?

by the way, having the input files would facilitate to figure out what is wrong with this.

Cheers, Hernan.