Hi,
The mechanism for specifying special bonds for the pdb2gmx program,
using the specbond.dat file (manual section 5.6.7), seems to me not
general enough. The characteristic length of the bond is specifiable,
but the range of lengths for which a bond is assumed is hardcoded as
+-10% of the
Hi,
I agree it could be very useful. You can insert the bond hand-coding it in
the topology, but you need also to generate angle and dihedral.
This is very boring and error prone.
Francesco
Il giorno 08 marzo 2012 12:32, Ehud Schreiber schr...@compugen.co.il ha
scritto:
Hi,
** **
The
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