X-PLOR: generate.inp

lacount at psc.scarolina.edu LACOUNT at PSC.PSC.SC.EDU
Fri Jan 17 10:00:40 EST 1997


 Dear Sir,
 
 I'm in the process of refining a protein molecule containing a heme 
 protoporphyrin IX group.  However, I cannot generate the *.psf and
 *.pdb files, using generate.inp, for the heme group.  I'm currently using
 param19x.heme and toph19x.heme for my parameter and topolgy files.
 I've also tried the other available heme parameter and topolgy files, 
 but I've had zero success. The output states that I'm missing 
 bond energy constants and target bond lengths for the following
 atoms:
 
 CAA  CH2E
 CBA  CH2E
 CGA  C
 O1A   OC
 O2A   OC
 CAB  CR1E
 CBB  CH2E
 CAC   CR1E
 CBC   CH2E
 CBD   CH2E
 CGD   C
 O1D   OC
 O2D   OC
 
 Could you please offer some suggestions that could resolve this 
 problem.
 
 Thank you for your time and expertise,
 M.LaCount.
 






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