Hi all,
I'm trying to run dalton for a solution made of one molecule of tyrosine surrounded by molecules of water but I'm doing something wrong because I get this error:
INPUT ERROR: Number of symmetry independent centers invalid
I suppose it's related to the .mol file. I wrote it with all the atoms of the system with no specification of the molecule they belong, can that be the error? How can
I fix it? I send you my input file wattyr.mol
Thank you very much!
Oliver
different molecules in an input file
-
- Posts: 1
- Joined: 21 Jul 2016, 11:39
- First name(s): Oliver
- Last name(s): Carrillo
- Affiliation: Scuola Normale Superiore di Pisa
- Country: Italy
different molecules in an input file
- Attachments
-
- wattyr.mol
- (436.68 KiB) Downloaded 397 times
-
- Posts: 270
- Joined: 27 Aug 2013, 16:42
- First name(s): Kenneth
- Last name(s): Ruud
- Affiliation: UiT The Arctic University of Norway
- Country: Norway
Re: different molecules in an input file
Dear Oliver,
In general it would be useful to have the output file in order to more clearly see what the error results in (and it contains the input files you use).
I thus cannot necessarily tell what the exact cause of the error you see. However, I see you want to include 4000 water molecules in the ab initio calculation with an aug-cc-pVDZ basis set which will give you around 16000 basis functions. There is no way this is going to work with Dalton (and you will wait forever it the calculation ever starts).
Please consider using a polarizable embedding strategy, possibly with a few water molecules included in the nearest solvent shell. Alternatively, continuum model with a supermolecular approach may also give good results.
Best regards,
Kenneth
In general it would be useful to have the output file in order to more clearly see what the error results in (and it contains the input files you use).
I thus cannot necessarily tell what the exact cause of the error you see. However, I see you want to include 4000 water molecules in the ab initio calculation with an aug-cc-pVDZ basis set which will give you around 16000 basis functions. There is no way this is going to work with Dalton (and you will wait forever it the calculation ever starts).
Please consider using a polarizable embedding strategy, possibly with a few water molecules included in the nearest solvent shell. Alternatively, continuum model with a supermolecular approach may also give good results.
Best regards,
Kenneth
-
- Posts: 395
- Joined: 27 Jun 2013, 18:44
- First name(s): Hans Jørgen
- Middle name(s): Aagaard
- Last name(s): Jensen
- Affiliation: Universith of Southern Denmark
- Country: Denmark
Re: different molecules in an input file
Kenneth is right with respect to your calculation being too big for Dalton.
However, the error message came because you forgot to specify "Atoms=" in front of the number of atoms for each atom type. For example, the following line from your .mol file:should have been:
-- Hans Jørgen.
However, the error message came because you forgot to specify "Atoms=" in front of the number of atoms for each atom type. For example, the following line from your .mol file:
Code: Select all
Charge=8. 3916
Code: Select all
Charge=8. Atoms=3916
Who is online
Users browsing this forum: No registered users and 1 guest