GROMACS version: 2019
GROMACS modification: No
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I am trying to paramaterize an analog of glucose. When I use script cgenff_charmm2gmx.py downloaded from the MacKerell website to convert ParamChem CGenFF toppar stream file from CHARMM to GROMACS format.
python cgenff_charmm2gmx_py3_nx1.py BGC_fix.mol2 BGC.str charmm36-feb2021.ff
What I get is this: Usage: RESNAME drug.mol2 drug.str charmm36.ff
How to fix this in order to generate my itp file?
You didn’t specify a residue name, which is the first required argument as noted in the error message.
Hi I have the same error, but I don´t know how to specify a residue name
Could you give a deeper explanation?
bro see you are using .mol2 and .str file. now you have to do is that open them and find all RESNAME and make them into 3 letter word like lig or something else but 3 letter only. that will not give any error. you just have open file in notepad and then ctrl + F and type RESNAME and in replace option type any 3 letter word and replace all at once and save them.
python3 cgenff_charmm2gmx.py lig lig_fix.mol2 lig_fix.str charmm36-jul2022.ff