GROMACS version:
GROMACS modification: Yes/No
Hi everyone,
I want to parametized copper complex using CHARMM force field using cgenff server. However, there is error in output file as below. May I know any other way to solve this problem aside from using Amber force field?
- Toppar stream file generated by
- CHARMM General Force Field (CGenFF) program version 2.5
- For use with CGenFF version 4.6
read rtf card append
- Topologies generated by
- CHARMM General Force Field (CGenFF) program version 2.5
36 1
! “penalty” is the highest penalty score of the associated parameters.
! Penalties lower than 10 indicate the analogy is fair; penalties between 10
! and 50 mean some basic validation is recommended; penalties higher than
! 50 indicate poor analogy and mandate extensive validation/optimization.
RESI UNL 0.000 ! param penalty= 0.000 ; charge penalty= 0.000
GROUP ! CHARGE CH_PENALTY
ATOM CU DUM 0.000 ! 0.000! typer WARNING: dummy atom not explicitly supported
END
read param card flex append
- Parameters generated by analogy by
- CHARMM General Force Field (CGenFF) program version 2.5
! Penalties lower than 10 indicate the analogy is fair; penalties between 10
! and 50 mean some basic validation is recommended; penalties higher than
! 50 indicate poor analogy and mandate extensive validation/optimization.
BONDS
ANGLES
DIHEDRALS
IMPROPERS
END
RETURN