Why this Fatal error: Atomtype opls_800 not found during ionization process in gromacs?

23 May 2020 0 2K Report

I used LigParGen server to generate ligand topology but I dont know what changes I have to do in .itp file. when I issued this command: >gmx grompp -f ions.mdp -c solv.gro -p topol.top -o ions.tor I faced this error:ERROR 1 [file LIG.itp, line 11]: Atomtype opls_800 not found I checked the aminoacids.rtp file of /usr/local/gromacs/share/gromacs/top/oplsaa.ff and found there is not atomtype opls_800 and 801 and ... in this file. while the LIG.itp which generated by LigParGen server has atomtype opls_800 , 801 and ... . I have to modify all of these atomtype opls_ in order to correspond to with aminoacid.rtp file? I would be thankfull if you help me.

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