Hello


I've been trying to do some production runs using files downloaded from the solution builder available in charmmgui for a protein in explicit solvent. I've run the minimisation script, which although runs to completion is full of warnings (attached is the minimisation output file).

I have since tried to so some production runs (the output of these is also attached), but these fail with numerous RTFRDR warnings

***** LEVEL 1 WARNING FROM *****
***** Residue already exists


as well as some from PARRDR

PARRDR> WARNING: ATOMS IN BOND CBD CP 222.50000 1.52700 DONT EXIST
PARRDR> Error: Repeated BOND parameter ( 522): CG2O CG2R is replaced
.....

warnings.

Before a final FCNVRT warning

***** LEVEL 0 WARNING FROM *****
***** Error in conversion: 68NT
******************************************
BOMLEV ( 0) IS REACHED - TERMINATING. WRNLEV IS 5



I think the errors maybe coming from the topology files, but I have not edited the ones I downloaded from charmmgui so I'm unsure how to fix the problem?

Thank you

Attached Files
step5_production_out.txt (117.51 KB, 8 downloads)
SHA1: 30281d1c51df96ba7a1e1be1eba62ecf6f7e5edc
step4_equilibration_out.txt (1.19 MB, 9 downloads)
SHA1: 5a0c014c2025e3d0e5fff06d4213c915b03acc79