Parse_String subroutine error
- Pofita
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3 years 2 months ago #827
by Pofita
Dear Cassandra Creators, Overseers and Community:
As a newbie to Cassandra, I have run into what may turn out to be an elementary defect in my input file. When attempting to start a Cassandra job with cassandra.exe file.inp, the following error is presented:
Error attempting to parse line 41 of input file:
AryloFin_noH_B3LYP.mcf
into at least 2 entries
This error occurred in subroutine Parse_String on step 0.
Fatal Error. Stopping program.
Modeling Objective: My initial interest is to obtain information about distances between three functional groups (2 amines and 1 phenol) and relative energies of the conformations without solvent. Later I would like to include water and counter-ions to model several charge-states of AryloFin to obtain similar information.
After attempting to correct the problem in various ways I still keep generating the same error. Can someone help me?
Any Help will be Greatly Appreciated!
Pofita
As a newbie to Cassandra, I have run into what may turn out to be an elementary defect in my input file. When attempting to start a Cassandra job with cassandra.exe file.inp, the following error is presented:
Error attempting to parse line 41 of input file:
AryloFin_noH_B3LYP.mcf
into at least 2 entries
This error occurred in subroutine Parse_String on step 0.
Fatal Error. Stopping program.
Modeling Objective: My initial interest is to obtain information about distances between three functional groups (2 amines and 1 phenol) and relative energies of the conformations without solvent. Later I would like to include water and counter-ions to model several charge-states of AryloFin to obtain similar information.
After attempting to correct the problem in various ways I still keep generating the same error. Can someone help me?
Any Help will be Greatly Appreciated!
Pofita
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- ryangmullen
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3 years 2 months ago #830
by ryangmullen
Hi Pofita,
Line 41 of your input file needs two entries. After you give the name of the MCF, you need to specify the maximum number of that molecule you want in your simulation. It looks like you want to simulate a single molecule, so you just need to add a “ 1” to that line.
Ryan
Line 41 of your input file needs two entries. After you give the name of the MCF, you need to specify the maximum number of that molecule you want in your simulation. It looks like you want to simulate a single molecule, so you just need to add a “ 1” to that line.
Ryan
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