Acetaldehyde Dihedral Parameters

From: Kevser Göçmen Topal (kevser_at_boun.edu.tr)
Date: Wed Jun 06 2007 - 10:33:14 CDT

      

      Hello,

 

      In the stream file "topar_all22_prot-aldehydes.str" dihedral
parameters for "aldhyde proton-carbonyl carbon-methyl carbon-methyl proton"
are missing.

 

      MD run of my system crashes with error message "FATAL ERROR: CAN'T
FIND DIHEDRAL PARAMETERS FOR HR1 C CT3 HA" .

 

      Does any one have an idea to deal with this problem?

 

      Thanks in advance.

 

      Best regards,

      

 

 

Kevser Göçmen Topal

 

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