ADL: Add a new atom to AutoDock

Van Dam, Hubertus hvandam at bnl.gov
Wed Aug 26 19:59:58 PDT 2020


Hi Tram Danh,

The parameters in Autodock are hardcoded (although you should be able to read the parameters from a file at run time as well). The parameters are given in the files AD4_parameters.dat and AD4.1_bound.dat. However these files are converted with paramdat2h.csh into the default_parameters.h header file, which is included in read_parameter_library.cc. So, to incorporate these parameters into your executable you will have to recompile your code after you changed the parameter files.

Best wishes,

    Huub

-----------------------------------------------------------------------------------------------------
Hubertus van Dam, 631-344-6020, hvandam at bnl.gov
Brookhaven National Laboratory
 

On 8/26/20, 17:28, "autodock-bounces at scripps.edu on behalf of Tram B. Danh" <autodock-bounces at scripps.edu on behalf of tbdanh at uci.edu> wrote:

    Hello,

    I'm trying to add Astatine (At) to AutoDock. I've added values for At in
    the parameter file, but I've struggled with directing AutoDock to use this
    modified file instead of the default one. If possible, please explain how
    to perform this step.

    Thank you for your help!
    Tram
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