SEGMENT FILE FOR SPCE WATER

From NWChem

You are viewing a single post from the thread title above
Jump to: navigation, search

Click here for full thread
Just Got Here
Threads 1
Posts 2
Hello everyone,

I am trying to run a simple QMMM calculation of a phosphate anion solvated in water. I was following the instructions on http://www.nwchem-sw.org/index.php/QMMM_Appendix#Preparing_QM.2FMM_calculations_from_scrat... to start with but I am getting an error saying

Directories used for fragment and segment files

                                      ./

Parameter files used to resolve force field parameters

                                      ./amber.par

Deleted existing sequence             ./po4.seq

PDB geometry                          po4_prop.pdb


Created sequence                      ./po4.seq

A SEGMENT FILE COULD NOT BE FOUND FOR spce

Can anyone help me as to what I should do? I believe I need a spce.sgm file in my directory but I have no idea how to create one.

Thank you so much in advance!

Best,
Pubudu.


Who's here now Members 0 Guests 0 Bots/Crawler 0


AWC's: 2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC