Hi Amber users,
I have been trying to use MCPB.py to parameterise the coordinate of a
protein containing 2 zinc ions. I am using GAMESS for optimization, force
constant and electrostatic potential calculations. I managed to run the
first step of MCPB.py and get the input files for GAMESS. GAMESS
calculations were finished with the required log files
(group_small_opt.log, group_small_fc.log, group_large_mk.log) and all the
calculations finished normally. The second step of MCPB.py also was done OK
but when trying to run the third step for charge fitting, I started to have
problems. The main error message I am getting is this:
******************************************************************
* *
*======================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...
Traceback (most recent call last):
File "/apps/amber16/bin/MCPB.py", line 600, in <module>
premol2fs, mcresname, 1, chgfix_resids, g0x, lgchg)
File "/apps/amber16/lib/python2.7/site-packages/mcpb/resp_fitting.py",
line 443, in resp_fitting
get_esp_from_gms(mklogf, espf)
File "/apps/amber16/lib/python2.7/site-packages/msmtmol/gmsio.py", line
222, in get_esp_from_gms
for i in range(bln, eln+1):
UnboundLocalError: local variable 'eln' referenced before assignment
It just generates RESP input files and then quits.
Any advice please?
Regards,
Mahmood Jasim
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Received on Fri Oct 28 2016 - 11:30:03 PDT
