Deepak Thankappan Nair wrote:
Dear Dr. Berry
thanks for the mail. maybe the syntax that I provide is not correct.
i assume you have to write
MOLECULE<1> CHAIN A to define the first surface
but i get the following error:
MOLECULE<1> CHAIN A
No molecule number given
<B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN-->
SC: Syntax: MOLECULE<n>
SC: Syntax: MOLECULE<n>
I think you don't put the "<>" in "<n>" - just the number.
here is an example that runs:
sc xyzin temp.pdb <<eof
MOLecule 1
zone C 20 C 379
MOLecule 2
zone R 74 R 196
eof
Good luck!
eab
there are no examples on the ccp4 website
any light on this would be very valuable,
regards
deepak
On 2/6/12, Edward A. Berry<ber...@upstate.edu> wrote:
Deepak Thankappan Nair wrote:
~~~
Can anybody tell me a method to quantitate shape complementarity
between two surfaces? Sc program in CCP4 is not running properly.
thanks and regards
Deepak
I think SC is THE way to calculate it.
If not working in the current release, we should get it fixed.
Can you be more specific?
For me using ccp4-6.2.0 it runs and gives apparently reasonable output:
Mean normal product: surface 2 to surface 1 = 0.419
Median normal product: surface 2 to surface 1 = 0.411
Summary of results:
________________________________________________________
D(A->B) D(B->A) D(A->B)+D(B->A)/2
Mean 1.168 1.057 1.113
Median 1.116 1.000 1.058
S(A->B) S(B->A) S(A->B)+S(B->A)/2
Mean 0.389 0.419 0.404
Median 0.355 0.411 0.383
Shape complementarity statistic Sc = 0.383
_
