[AMBER] The unperturbed charge of the unit: -2.980000 is not integral

From: 王华 <whlei.hust.edu.cn>
Date: Wed, 25 Mar 2015 09:40:20 +0800 (GMT+08:00)

Dear amber users,

     i generate a protein complex (protein and ligand) by autodock adding polar charges.when i did simulation,it came with a error: "The unperturbed charge of the unit: -2.980000 is not integral". and then i can't generate prmtop and inpcrd files. what should i do?

     the simulation in details is in the attachment.

 

 

                                                                                       Walston Wang
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Received on Tue Mar 24 2015 - 19:00:03 PDT