I was not lucky to appy am-bcc before. What is the reason of avoiding
RESP? Too large system? - Vitaly
On Tue, Nov 15, 2011 at 5:45 PM, Changwoo Do <dokira.gmail.com> wrote:
> Is am-bcc method better than resp or qeq? Thank you for your advice..
>
> On Nov 15, 2011 5:22 PM, "Dr. Vitaly V. Chaban" <vvchaban.gmail.com> wrote:
>>
>> I mean QEq below...
>>
>>
>> > If you have delocalized charge density, is expected to fail.
>> >
>> > --
>> > Dr. Vitaly V. Chaban, 430 Hutchison Hall, Chem. Dept.
>> > Univ. Rochester, Rochester, New York 14627-0216
>> > THE UNITED STATES OF AMERICA
>> >
>> >
>> > On Tue, Nov 15, 2011 at 3:27 PM, Changwoo Do <dokira.gmail.com> wrote:
>> >> Hi all,
>> >>
>> >> If I use QEq method for charge calculation for my polymer and run
>> >> MD-simulation, would it be wrong? or would it be compeletely different
>> >> from the RESP charge method?
>> >>
>> >> Thank you
>> >
>>
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Received on Tue Nov 15 2011 - 21:00:03 PST
