On Tue, Jul 23, 2019, shivangi agarwal wrote:
>I have set with this variable name only
>com=loadpdb complex_42_final_2_noH.pdb
>charge com
>Total unperturbed charge: -6.001000
>Total perturbed charge: -6.001000
Before the "addIons" stage, execute the "list" command. Do you have
units named "com" and "Na+"? You (almost?) never show your complete
tleap input, so it's hard to debug things remotely. But the list
command should help narrow things down.
....dac
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Received on Tue Jul 23 2019 - 15:30:02 PDT
