Chih-Ying Lin wrote:
so,
[bonds]
; ai aj funct
8 9 gb_28
is correct...
No. The function type is not the same as a bond type. Read in Chapter 5 about
the difference. If you have atoms 8 and 9 as a bond, with the appropriate
function type, the grompp will assign the values
Hi
>From Justin:
" Yes, as long as those atoms are listed as bonded within the [ bonds ]
section of your .top file. "
The specific "bonded function", such as gb_28", should be also listed
on the [bonds] section, right?
Or, it could assign NOTHING for me, right?
so,
[bonds]
; ai aj funct
8
> How does this command automatically assign the force field
> parameters which I did not assign in my .top file?
It inserts the content of ffXXX.itp into .top file.
--
Vitaly V. Chaban
School of Chemistry
National University of Kharkiv
Svoboda sq.,4, Kharkiv 61077, Ukraine
email: [EMAIL PROT
Chih-Ying Lin wrote:
HI
The command
#include "ffXXX.itp" is putting in the .top file.
How does this command automatically assign the force field
parameters which I did not assign in my .top file?
Is it based on the atom types which I assign in my .top file?
Then, all the force field pa
> I want to print out the complete force field paramters which the command
> "#include "ffXXX.itp" assigned.
Goto /usr/local/gromacs/share/gromacs/top/ on your system.
If the parameters mentioned in ffXXX.itp are redefined in your .top
you get a warning by grompp.
--
Vitaly V. Chaban
School of
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