Hi all!
I'm trying to make a parametrization for my protein with Zn atom coordinated by 2 HIS and 2 GLU residues with MCPB.py script. I've passed through the first two steps and did quantum chemiscty calculations with PC-GAMESS without problems, but I've got an error with reading mcpbpy.frcmod file from step 2.
Here it is :
****************************************************************** * * *======================RESP Charge fitting=======================* * * ****************************************************************** ***Generating the 1st stage resp charge fitting input file... ***Generating the 2nd stage resp charge fitting input file... ***Doing the RESP charge fiting... CAUTION: THE VDW RADIUS OF ATOMIC NUMBER 30IS UNKNOWN AND HAS BEEN SET TO1.80 ANGSTROMS IN THE GAMESS CALCULATION. Traceback (most recent call last): File "/media/solly/Data/distr/AmberTools20/amber20/bin/MCPB.py", line 685, in premol2fs, mcresname, 1, chgfix_resids, g0x, lgchg) File "/media/solly/Data/distr/AmberTools20/amber20/lib/python3.7/site-packages/pymsmt/mcpb/resp_fitting.py", line 444, in resp_fitting get_esp_from_gms(mklogf, espf) File "/media/solly/Data/distr/AmberTools20/amber20/lib/python3.7/site-packages/pymsmt/mol/gmsio.py", line 268, in get_esp_from_gms val = (float(line[1]), float(line[2]), float(line[3]), float(line[6])) IndexError: list index out of range
I attached the files which caused problems.
Does anyone know how to solve the problem ?
Thank you very much for attention and help.
Best regards,
Anna Tolstova
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