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Milanovsky
milanovsky@gmail.com

I'm trying to run energy calculations of chlorophyll a with ASN residue as a ligand in neutral and charged (negatively) states. I'm trying to use orbitals calculated for neutral state as a start point for charged state to speed up the process (as I need to repeat it for a number of initial conformations), and I fail in every possible way:

1) If I try to read MO from DICTNRY file with GUESS=MOSAVED, Firefly exits with

*** ERROR *** ATTEMPT TO READ A DAF RECORD THAT WAS NEVER WRITTEN.
RECORD NUMBER   15 OF LENGTH    191844 DOES NOT EXIST.

2) If I try to put $VEC module in input file manually (using MOREAD), Firefly exits with

*** ERROR: PREMATURE END OF ORBITAL INPUT ENCOUNTERED
           LOOKING FOR ORBITAL   1 ELEMENT   1

I'm using FF71g on Windows 7, Intel i7 950. Attached archive contains input files (for neutral state and two variants of charged state), PUNCH file of neutral state and outputs for all variants.

I would be grateful for any response,

Regards,
Milanovsky George.

Faculty of bioengineering and bioinformatics, MSU, Russia

This message contains the 3471 kb attachment [ submit.rar ] inputs/PUNCH/outputs