SEGMENT FILE FOR SPCE WATER

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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.

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Hi Pubudu,

Spce is your model to describe water. You need to specify the parameter you're gonna use for it in your .nwchem file in your /home directory:

spce /$yourPATH$/solvents/spce.rst

$yourPATH$ being the path to the MM parameters in your NWChem version.

Cheers,
Bb2n18
Edited On 1:39:41 AM PDT - Tue, Oct 16th 2018 by Bb2n18


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