input coordinates & charges

Csilla Varnai cv... at
Wed May 7 15:55:29 UTC 2008

Dear all,

I am trying to read a small peptide to run an MD calculation. I cannot  
define the atomic charges in the FORCEFIELD section, because there is  
no one-to-one mapping between the atomic types and the atomic charges  
in case of peptides. Hence, I need to read in the charges. I have  
found only 1 way to do it so far, namely reading it from a PDB file.  
My problem is that in this case I loose the accuracy of the  
coordinates, since this format is fairly restricted and I cannot read  
the coordinates only at a +/-0.001 level.
Could anyone please help me, if there is a better way I've missed to  
get both the charges and the coordinates at a given accuracy?
Thanks very much,


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