Justin A. Lemkul wrote:
Ms. Aswathy S wrote:
Hi,
I have added the #include "drg.itp" statement under the title, ;
Include forcefield parameters in the .top file. Thr drg.itp is saved
in the current directory.
This is the incorrect order. You've inserted the drg.itp moleculetype
information before your protein, then called the protein before IN4 in
the [ molecules ] section. Order is important. Include the
moleculetypes in the order that they appear in the structure file (.pdb
or .gro).
Order is important *within the [molecules] directive*. This order must
match the intended coordinate file. I don't believe order of the
[moleculetype] directives is pertinent; chapter 5 doesn't say it is, and
if it were, the names would be redundant. One could test this by
juggling the order of water #include directives in some topology. The
first system that came to hand proved this to be true.
Still showing the sanme error as previous.
including a part of the top file.Please check this.
________________________________________
; This is your topology file
; TRYPSIN
;
; Include forcefield parameters
#include "ffgmx.itp"
#include "drg.itp"Â
I don't know if this is just strange behavior from my email client, but
if you've got these hidden characters within this line of text, it will
not be interpreted correctly. Make sure you are using a plain text
editor, like vi or emacs, to edit your topology file.
Hear, hear.
Mark
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