Hi,
ok, I figured out why I put clambda into short_ene's variables at first
(cause its needed) and why I removed it later (its available via
including md.h anyway, so no need to pass it). I removed clambda from the
short_ene call in get_nb_energy (in short_ene.f) and from the
get_nb_energy call in ew_force.
Regards,
Thomas
Dr. Thomas Steinbrecher
The Scripps Research Institute
10550 N. Torrey Pines Rd.
San Diego CA 92037, USA
On Thu, 8 Nov 2007, Crowley, Michael wrote:
> Hi Thomas,
> The trouble is that clambda is not in the dummy variables or declared in
> short_ene.
> As you say, you should resolve the discrepancy, happy traveling
> Mike
>
>
> On 11/8/07 1:39 AM, "steinbrt.scripps.edu" <steinbrt.scripps.edu> wrote:
>
>> Hi everyone,
>>
>> regarding clambda in short_ene, I put it there and I believe it is still
>> needed. Im travelling so I dont have the code in front of me, but iirc, in
>> short_ene.f ew_directe3/4.h are included, which have clambda dependent
>> formulas in them.
>>
>> I'll check that as soon as I'm back at Scripps.
>>
>> Kind Regards,
>>
>> Thomas
>>
>>
>
>
>
Received on Wed Nov 14 2007 - 06:07:55 PST
