Running QM/MM calculation by charmm on ubuntu 12.04


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A SEGMENT FILE COULD NOT BE FOUND FOR spce
Quote:Varnon Dec 3rd 4:29 pm
I resolved it by deletion of the word "0spce" in the *.seq file (only the word not the row). After this manage it is possible to run the job.
it is not necessary using Amber FF. I don't know why.



hello varnon, I am new to nwchem. I have met the same error"A SEGMENT FILE COULD NOT BE FOUND FOR spce" during the task prepare. I delete the word "Ospe" in the *.seq file as you ,but I got the error:

Force field charmm


Directories used for fragment and segment files

                                      ./

Parameter files used to resolve force field parameters

                                      ./charmm.par

Deleted existing sequence             ./MgSO4.seq

PDB geometry                          MgSO4.pdb


Created sequence                      ./MgSO4.seq

A SEGMENT FILE COULD NOT BE FOUND FOR spce

**********
* 0: pre_dimens failed 9999
**********

I know there must be something wrong with it, but I don't know how to do. I must admit that I'm a beginner in nwchem.