I am having trouble with the topology file for a system that has 36300 atoms
(before solvating with a water box)
I am using amber6.
In the dihedral arrays, the "atom number" (~36300x3) goes to 108900. When the
third or fourth atoms that define the dihedral are negative, they do not fit
the reading format (12I6) (rdparam.f)
I do not know which subroutine generates the topology file. I think that I need
to set the writing format of KP, LP, KPH and LPH to I7
The following are two lines of the dihedral array of the top files. A negative
value appears in the second line
100938100944100950100953 9100938100944100950100956 9101046101043
101049101052 1101046101043-101049101052 2101043101049101055101058
Thanks for your help
Dr Guillermina Estiu
Chemistry Department
Pennsylvania State University
PA 16802
Received on Thu Apr 17 2003 - 23:53:01 PDT
