Dear amber users,
Recently, i tried to prepare the parameters for ZN by using MCPB. after the step of : MCPB.py -i mp.in -s 2e, I do the nest step of :MCPB.py -i mp.in -s 3b, the errors occurs:
******************************************************************
* *
*======================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...
Error: the ESP fitting centers exist, but the fitting values are missing
It is recommened to generate esp file for resp fitting from the gesp file generated by adding keyword 'iop(6/50=1) in G09 input'
At line 840 of file resp.F (unit = 10, file = 'mp_large_mk.esp')
Fortran runtime error: End of file
Unit 3 Error on OPEN: resp1.chg
Traceback (most recent call last):
File "/home/jxf/install/amber14/bin/MCPB.py", line 467, in <module>
premol2fs, mcresname, 1, ionchgfix)
File "/home/jxf/install/amber14/lib/python2.7/site-packages/mcpb/resp_fitting.py", line 453, in resp_fitting
chgs = read_resp_file('resp2.chg')
File "/home/jxf/install/amber14/lib/python2.7/site-packages/mcpb/resp_fitting.py", line 15, in read_resp_file
fp = open(fname, 'r')
IOError: [Errno 2] No such file or directory: 'resp2.chg'
the file of mp_large_mk.esp is empty. files of resp2.chg were not found. as the error recommend, I add "iop(6/50=1) " to G09 input
and redo the step of g09 < mp_large_mk.com > mp_large_mk.log, this error still exists.
$RunGauss
%Chk=mp_large_mk.chk
%Mem=3000MB
%NProcShared=2
#N B3LYP/6-31G* Integral=(Grid=UltraFine) Opt Pop(MK,ReadRadii) SCF=XQC
IOp(6/33=2) IOp(6/50=1)
how can I fix this error?
Thanks and best regards~
Sincerely,
Xiaofeng
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Received on Sun Apr 17 2016 - 20:00:03 PDT
