ADL: maximum number of torsions

Garrett M. Morris garrett at scripps.edu
Sun Sep 12 00:00:32 PDT 2004


Dear Carsten,

Sorry for not responding sooner, I'm actually in Thailand to give some 
lectures on AutoDock for the next couple of weeks, along with William 
"Lindy" Lindstrom, also from our lab.

You also need to change the TOR_ARG_LIST value, too, which is defined 
in "constants.h".  There must be (in your case) 50 of the string ", 
&sInit.tor[i]" where i goes from 0 to 49.  So your line should be:

#define TOR_ARG_LIST        &sInit.tor[0], &sInit.tor[1], 
&sInit.tor[2], &sInit.tor[3], &sInit.tor[4], &sInit.tor[5], 
&sInit.tor[6], &sInit.tor[7], &sInit.tor[8], &sInit.tor[9], 
&sInit.tor[10], &sInit.tor[11], &sInit.tor[12], &sInit.tor[13], 
&sInit.tor[14], &sInit.tor[15], &sInit.tor[16], &sInit.tor[17], 
&sInit.tor[18], &sInit.tor[19], &sInit.tor[20], &sInit.tor[21], 
&sInit.tor[22], &sInit.tor[23], &sInit.tor[24], &sInit.tor[25], 
&sInit.tor[26], &sInit.tor[27], &sInit.tor[28], &sInit.tor[29], 
&sInit.tor[30], &sInit.tor[31], &sInit.tor[32], &sInit.tor[33], 
&sInit.tor[34], &sInit.tor[35], &sInit.tor[36], &sInit.tor[37], 
&sInit.tor[38], &sInit.tor[39], &sInit.tor[40], &sInit.tor[41], 
&sInit.tor[42], &sInit.tor[43], &sInit.tor[44], &sInit.tor[45], 
&sInit.tor[46], &sInit.tor[47], &sInit.tor[48], &sInit.tor[49]

There are other changes you will probably need to make, but do this 
first and report back...

Garrett


On Sep 10, 2004, at 11:28 pm, Carsten Detering wrote:

> Dear all,
>
> to my last message, I got unfortunately no reply.
> If somebody could please give me some advice on how to modify 
> autodock, so that it allows more than 32 torsions in the ligand. I 
> changed the MAX_TORS value in constants.h to 50, and also the LINE_LEN 
> in autocomm.h to 256 (autodock was complaining that the value of 128 
> was too small), but now the compilation does not succeed.
>
> Thanks a lot in advance,
>
> Carsten
>
> ________________________________________________
> --- ADL: AutoDock List  --- 
> http://www.scripps.edu/pub/olson-web/doc/autodock/ ---
>
___
Dr Garrett M. Morris, MA, DPhil

The Scripps Research Institute,       tel: (858) 784-2292
Dept. Molecular Biology,  MB-5,       fax: (858) 784-2860
10550  North Torrey Pines Road,       email: garrett at scripps.edu
La Jolla,  CA 92037-1000,  USA.       www.scripps.edu/pub/olson-web/gmm




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