Re: [AMBER] how to calculate net charge of "molecule" using the command "netCharge"

From: David A Case <>
Date: Mon, 3 Aug 2020 10:07:11 -0400

On Sun, Aug 02, 2020, Billiot, Eugene wrote:
>When I try to run what I think is the correct command "parmed netCharge
>-p ULV_mic.prmtop" , I get the error shown below of "IOError: netCharge
>does not exist". Can somine please tell me what I am doing wrong.

Type 'parmed -p ULV_mic.prmtop'; the type 'netCharge' at the prompt.

Typing 'parmed --help' should be of use: it indicates that parmed can take a
file ('script') containing parmed commands. It does not support just putting
commands themselve on the command-line.


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Received on Mon Aug 03 2020 - 07:30:03 PDT
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