Yulian Khan
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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.