From: Victor (ovchinnv_at_gmx.com)
Date: Fri Aug 30 2013 - 14:29:58 CDT
There's always Mindy. --Victor
http://www.ks.uiuc.edu/Development/MDTools/mindy/license.cgi?files/mindy-1.0.src.tar.gz
On 08/30/2013 02:47 PM, Kenno Vanommeslaeghe wrote:
> On 08/30/2013 10:10 AM, Axel Kohlmeyer wrote:
>> On Fri, Aug 30, 2013 at 12:26 PM, Asaf Farhi
>> <asaf.farhi_at_weizmann.ac.il> wrote:
>>> If (E_VDW>E_c)
>>> {
>>> E_VDW=E_c;
>>> f_VDW=0;
>>> }
>>> If (E_el>E_c)
>>> {
>>> E_el=E_c;
>>> f_el=0;
>>> }
>
> Asaf, it looks like you're introducing a discontinuity in the first
> derivative. While this is OK for MC, it violates the underlying
> assumptions that make the Verlet integrators used in MD well-behaved.
> You'll be needing a switching function.
>
>> (...) then you probably should modify an MD
>> code that is simpler to understand and modify. there are many of those
>> around.
>
> Axel, sorry for going a bit on a tangent here, but purely out of
> educational interest, can you give a pointer to one (or more) from the
> top of your head? A quick Google search turned up toyMD, but since you
> appear to be more knowledgeable in these things than I am, I'd like to
> know your opinion.
>
> Cheers,
>
> Kenno.
>
>
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