Settings for QM/MM calculations

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Yulian Khan

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Sep 29, 2022, 7:41:05 PM9/29/22
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Dear colleagues!
I am new to quantum chemistry and the NWChem program. Please help me with setting up the input file for calculations.

To begin with, as part of the test and training, I want to optimize several water molecules in space. As I understand it, before the calculation, it is necessary to use the prepare task to prepare the files necessary for optimization.

I created a geometry file, created an input file where I specified the following:

start test

prepare
   field amber
   source h2o.pdb
   new_top new_seq
   new_rst
   write test.rst
   write output.pdb
end
task prepare

In this case, an error occurs: A SEGMENT FILE COULD NOT BE FOUND spce

However, if I try to define folders via amber_1 [path], amber_2 [path], ..., spce [path], error occurs: uknown field *amber_1/amber_2/spce depends on described fields* . What am I doing wrong?
I work on Windows via WSL (Ubuntu), I specify the path to files and folders in accordance with Windows.
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