Yes, I think it is re-built in init_extra_pts() from other information.
The
excluded list is simplied unused in part of the code (not exactly sure the
scope).
Ewald part makes two lists from the excluded list. This was done since
AMBER
4.0? There has been no problem.
Yong
*************
>>Yong suggests that you throw the list out and make a new
one.
carlos
darden wrote:
> yong
> are you referring to
> call init_extra_pts in mdread.f ??
>
> I put in this horrible hack because the valence terms involving
> extra_pts needed to be stripped---really all this needs to be in leap
> or successor
>
> so I am repacking the excluded atom list there as well
> Tom
> On Thu, 10 Nov 2005, Yong Duan wrote:
>
>>
>> Just realized that sander actually re-constitutes the excluded list
from
>> bond, angle, dihedral lists. Any insightful comments why it has to be
>> done
>> this way? What will happen if I disable this (i.e., remove the code)? I
>> need
>> some flexibility in the excluded list but don't like to break too many
>> things :(.
>>
>>
>> yong
>>
Received on Wed Apr 05 2006 - 23:49:49 PDT
