[gmx-users] Automated Topology Builder changes randomly name of molecule submited

daniel depope nevjernik at gmail.com
Mon Nov 4 14:44:17 CET 2019


Hello

I want to create gromos54a7 topology for pope.pdb lipid molecule on ATB
website.
I tried two times: resulting pope.itp file  gives random name of residue:
ZH3J or KSPK (instead od POPE or eventually POP).
Additionally, some unknown atomtypes appears such as: CPos, OEOpt, or OAlc
which gromacs doesn't recognize.

Any advice what's going on here?

Thanks

Daniel


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