Sorry that wasn't clear - I support changing it.
On Mar 9, 2016 9:34 AM, "Carlos Simmerling" <carlos.simmerling.gmail.com>
wrote:
> I would agree, users could I tend to turn it on (ntt) but have it not
> really turn on....
> On Mar 9, 2016 9:33 AM, "Adrian Roitberg" <roitberg.ufl.edu> wrote:
>
>> Hi
>>
>> The default for gamma_ln for langevin thermostat (ntt=3) is =0, which
>> basically means constant energy. Obviously, when you use shake and a
>> dt=0.002 energy is not really conserved, so there is trouble.
>>
>> Should we keep it as 0 or change it to something small but useful, like 1?
>>
>> adrian
>>
>> --
>> Dr. Adrian E. Roitberg
>> Professor.
>> Department of Chemistry
>> University of Florida
>> roitberg.ufl.edu
>> 352-392-6972
>>
>>
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>>
>
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Received on Wed Mar 09 2016 - 07:00:07 PST
