Hi Chris,
you can unsubscribe following the instructions in
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Kind regards,
Francesca
----- Messaggio da Christopher Jesudason via AMBER <amber.ambermd.org>
---------
   Data: Wed, 4 Oct 2023 22:44:26 +0800
    Da: Christopher Jesudason via AMBER <amber.ambermd.org>
Rispondi-A: Christopher Jesudason <chrysostomg.gmail.com>, AMBER
Mailing List <amber.ambermd.org>
  Oggetto: [AMBER] Remove from mailing list
     A: David A Case <dacase1.gmail.com>, AMBER Mailing List
<amber.ambermd.org>
    Cc: Xiaoyu Wang <xwang181.hawk.iit.edu>
> Dear kind people, I am moving my research email elsewhere, and would
> appreciate you remove me from your mailing list for the time being. Many
> thanks, and thanks for your time in maintaining this list,
> Chris Jesudason.
>
> On Wed, Oct 4, 2023, 22:32 David A Case via AMBER <amber.ambermd.org> wrote:
>
>> On Wed, Oct 04, 2023, Xiaoyu Wang via AMBER wrote:
>>
>> I am trying to set up a calculation on the evaporation free energy
>> estimation. As I went through manual, I saw that AMBER implements the
>> traditional soft-core potential for elec and vdw. But I did not find
>> the section which describes the instruction to decouple elec and vdw
>> separately. Can anyone guide me on this?
>>
>> As Thomas indicated, I don't think there is any "instruction" that does a
>> decoupled vdW and electrostatic calculation. You probably have to run
>> several jobs and combine the results.
>>
>> Maybe folks on the list that do this can provide an overview (or detailed
>> files) of how they approach this.
>>
>> ....dac
>>
>> _______________________________________________
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----- Fine messaggio da Christopher Jesudason via AMBER
<amber.ambermd.org> -----
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Francesca Mocci, PhD
Dipartimento di Scienze Chimiche e Geologiche, Â Â Â Â
Università  di Cagliari
Phone:+39 070 675 4390 (Office) / 4359(Lab)
Fax: Â +39 070 675 4388
E-mail: fmocci.unica.it  Â
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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Received on Wed Oct 04 2023 - 09:00:02 PDT
