Notes
• DM – Converted Divya’s tpl file to ftpl
• OG – Conda MCCE Installed default parameters
(/home/granepura/miniconda3/envs/mcce/paramOG)
Issue#1 : Can't convert FME ligand pdb into ftpl tpl-mcce2free.py
• Dir: 4ub6_noHOH_HETATM_FME
o Parameter: FME_GR.ftpl
Issue#2 : MCCE steps 1-3 run, but head.2lst and head3.lst are empty, no error output was noted
( These groups are labeled to only have BK with 1 one charge)
• Dir: 4ub6_noHOH_HETATM_BCR
o Parameter: bcr_DM.ftpl
• Dir: 4ub6_noHOH_HETATM_DGD
o Parameter: DGD_DM.ftpl
• Dir: 4ub6_noHOH_HETATM_LMG
o Parameter: LMG_DM.ftpl
• Dir: 4ub6_noHOH_HETATM_LHG
o Parameter: LHG_DM.ftpl
• Dir: 4ub6_noHOH_HETATM_LMT
o Parameter: DGD_LMT.ftpl
• Dir: 4ub6_noHOH_HETATM_SQD
o Parameter: SQD_DM.ftpl
Issue#3 : MCCE steps 1-3 run, but error message is jargon
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
0 0x7ffff7ac1ef7 in ???
1 0x7ffff7ac112d in ???
2 0x7ffff71f14af in ???
3 0x486194 in sclbp_
at src/scale.f:469
4 0x482133 in vwtms_
at src/vwtms2.f:1438
5 0x475647 in epsmak_
at src/epsmak.f:132
6 0x402a5d in qdiff
at src/qdiff4v.F:205
7 0x4048df in main
at src/qdiff4v.F:455
Segmentation fault (core dumped)
• Dir: 4ub6_noHOH_HETATM_CL
o Parameter: CL_DM.ftpl
• Dir: 4ub6_noHOH_HETATM_CLA
o Parameter: CLA_DM.ftpl
• Dir: 4ub6_noHOH_HETATM_HEC
o Parameter: hem_OG.ftpl
• Dir: 4ub6_noHOH_HETATM_HEM
o Parameter: hem_OG.ftpl
Directory: /home/granepura/PSII/4ub6/ Parameters: /home/granepura/miniconda3/envs/mcce/param/ MCCE Home: /home/granepura/miniconda3/envs/mcce/
Notes • DM – Converted Divya’s tpl file to ftpl • OG – Conda MCCE Installed default parameters (/home/granepura/miniconda3/envs/mcce/paramOG)
Issue#1 : Can't convert FME ligand pdb into ftpl tpl-mcce2free.py • Dir: 4ub6_noHOH_HETATM_FME o Parameter: FME_GR.ftpl
Issue#2 : MCCE steps 1-3 run, but head.2lst and head3.lst are empty, no error output was noted ( These groups are labeled to only have BK with 1 one charge) • Dir: 4ub6_noHOH_HETATM_BCR o Parameter: bcr_DM.ftpl
• Dir: 4ub6_noHOH_HETATM_DGD o Parameter: DGD_DM.ftpl
• Dir: 4ub6_noHOH_HETATM_LMG o Parameter: LMG_DM.ftpl
• Dir: 4ub6_noHOH_HETATM_LHG o Parameter: LHG_DM.ftpl
• Dir: 4ub6_noHOH_HETATM_LMT o Parameter: DGD_LMT.ftpl
• Dir: 4ub6_noHOH_HETATM_SQD o Parameter: SQD_DM.ftpl
Issue#3 : MCCE steps 1-3 run, but error message is jargon Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
0 0x7ffff7ac1ef7 in ???
1 0x7ffff7ac112d in ???
2 0x7ffff71f14af in ???
3 0x486194 in sclbp_
at src/scale.f:469
4 0x482133 in vwtms_
at src/vwtms2.f:1438
5 0x475647 in epsmak_
at src/epsmak.f:132
6 0x402a5d in qdiff
at src/qdiff4v.F:205
7 0x4048df in main
at src/qdiff4v.F:455 Segmentation fault (core dumped)
• Dir: 4ub6_noHOH_HETATM_CL o Parameter: CL_DM.ftpl
• Dir: 4ub6_noHOH_HETATM_CLA o Parameter: CLA_DM.ftpl
• Dir: 4ub6_noHOH_HETATM_HEC o Parameter: hem_OG.ftpl
• Dir: 4ub6_noHOH_HETATM_HEM o Parameter: hem_OG.ftpl