Running QM/MM calculation by charmm on ubuntu 12.04


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Hello everyone,

I'm trying to run QM/MM calculation by charmm force field on Etl0.pdb example before to use this method on my work. But I have a problem during the task prepare. In particular when I run the job I receive an error:


Prepare QM/MM calculation of ethanol
------------------------------------
Prepare Module
--------------

Force field                           charmm


Directories used for fragment and segment files

                                      ./

Parameter files used to resolve force field parameters

                                      ./charmm.par
PDB geometry etl0.pdb

Created segment                       ./etl.sgm

Created sequence                      ./etl.seq

A SEGMENT FILE COULD NOT BE FOUND FOR spce

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



If I try to comment the keyword charmm by # (so using amber FF) on my input file, the system works correctly.

My OS is ubuntu 12.04 LTS

and because I need to run in parallel I installed:
http://ftp.us.debian.org/debian/pool/main/n/nwchem/nwchem-data_6.1-4_all.deb
http://ftp.us.debian.org/debian/pool/main/n/nwchem/nwchem_6.1-4_amd64.deb

as suggested here:
http://nwchemgit.github.io/Special_AWCforum/st/id602/Running_NWChem_in_parallel.ht...

thanks for your time



Varnon