[Dockdev] GBSA problem with Dock5.2_mac

[Suxin Zheng]

> I have download the dock.5.2_mac and run the demo test. While I  
> found no introduction on GBSA score. And when I try to run the GBSA  
> score with the demo data, it gave out:
dock5 -i gbsa_dock.in
...
...
Initializing Library File Routines...
Initializing GB/SA Pairwise Score Routines...
Initializing Energy Score Routines...
Reading the energy grid from grid.nrg
Bus error

Have you used the GBSA score to test the demo data? How to resolved  
this problem. I have put this question to dock_fan, but with no  
resolution.

Could you help me to use the GBSA score.
suxin

> From: Suxin Zheng <sxzheng at u.washington.edu>
> Date: July 8, 2005 11:39:13 AM PDT
> To: dock-fans at docking.org
> Subject: GBSA problem with Dock5.2_mac
>
>
> Hi,
>
> I am using the pre-compiled dock5.2 for mac. I have run the demo  
> test with no GBSA term which is OK. Then I try to use the GBSA  
> score. First, I build INCHEM for gb and use nchemgrid_GB to  
> generate the gb_grid. Second build another INCHEN for sa and use  
> nchemgrid_SA to generate the sa_grid. Then I rebuild the dock.in  
> file for gbsa score as the attachment. (I found it need to change  
> the gbsa_score_primary to gbsa_pairwise_score_primary, is it right.  
> I have recompile the sphgen and grid program.)
> Then I use: dock5 -i gbsa_dock.in -o gbsa_dock.out
> it gives out: Bus error when reading the nrg grid.
>
> the grid.in, gbsa_dock.in and gbsa_dock.out are enclosed.
>
> Could somebody deal with this problem.
>
> Thank you
> suxin
>
 
----------------------------------------------------------------------
> Suxin Zheng
> Box 351700
> Department of Chemistry, University of Washington
> Seattle, WA, 98195-1700
> sxzheng at u.washington.edu
>
>
>
>



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