Hi Mahmood,
There may be a bug there. You can send your large model MK calculation log file to my email address. I can help to do a check.
Kind regards,
Pengfei
> On Oct 28, 2016, at 1:21 PM, Mahmood Jasim <ddfd09.gmail.com> wrote:
>
> 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 - 13:30:02 PDT
