[gmx-users] question about topologies
marcello.cammarata at unipa.it
Tue Oct 21 18:30:20 CEST 2014
i am studied the capter 5 about topology, and o did not understand
1-in the a.tp file, what does means the number after the simbol?
0 15.999 (C==0)
OM 15.99 (CO)
C 12.01 (C=0, C-N)
2- witch differences are between O and C?
3- The file with the virtual sites what estention need to have?
4- in the manual is presented a case of a rtp file of [GLY] according
with the structure that is C2H5NO2
so questions are:
a) there is a -C in the last row. Is this C part of the molecule?
b) Why the group CH2 is called CA?
c) What differences are between C and O, if both are C=0?
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