From: Axel Kohlmeyer (akohlmey_at_gmail.com)
Date: Mon Jul 01 2013 - 00:25:32 CDT
On Mon, Jul 1, 2013 at 7:01 AM, Neelanjana Sengupta <senguptan_at_gmail.com> wrote:
> Hi Axel (and other NAMD users),
> Have you any concrete data showing that simply ignoring the reaction field
> term makes no difference, at least for homogeneous systems?
have you looked at a paper describing the reaction field method and
studied how it works?
also, if you want somebody else to implement something, the burden of
proving that it would be worth it, is on you. not the other way
> On Sat, Jun 29, 2013 at 6:51 PM, Axel Kohlmeyer <akohlmey_at_gmail.com> wrote:
>> On Fri, Jun 28, 2013 at 8:24 AM, Neelanjana Sengupta
>> <senguptan_at_gmail.com> wrote:
>> > Dear NAMD experts,
>> > Does the NAMD simulation package allow for the Reaction field treatment
>> > in a
>> > solvent simulation? I could not find adequate documentation for this. If
>> > not, are we to expect this soon (as some comparable simulation packages
>> > already provide this)?
>> what do you mean by "already"? it is more that particle mesh ewald came
>> > Some pointers would be highly appreciated.
>> if you don't want PME, you can turn it off. the result is for all
>> practical purposes the same, i.e. equally bad for almost anything.
>> > Thanks and regards,
>> > Neelanjana
>> Dr. Axel Kohlmeyer akohlmey_at_gmail.com http://goo.gl/1wk0
>> International Centre for Theoretical Physics, Trieste. Italy.
-- Dr. Axel Kohlmeyer akohlmey_at_gmail.com http://goo.gl/1wk0 International Centre for Theoretical Physics, Trieste. Italy.
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