Dear all,
I am trying to run a gromacs simulation using an .itp file of an unknown
molecule ( non protein and DNA). I don't want to put the .itp file in a
forcefield folder and I would like put it in my working directory. Can you
please tell me, what is procedure to finish the energy minimization?
just put the itp file in your working directory, and include it in the
top file of your system, so that Gromacs can find it.
Hope this helps.
Victor
2014-11-02 8:54 GMT-06:00 Kalyanashis Jana :
> Dear all,
> I am trying to run a gromacs simulation using an .itp file of an unknown
> molecule ( no
Thank you so much... I have tried to run the grompp step according to you.
But it is showing
"Fatal error:
Syntax error - File A-T.itp, line 7
Last line read:
'[ atomtypes ] '
Invalid order for directive atomtypes"
I have attached the .itp file and .top file.
Please kindly tell me, what to do now..
On 11/2/14 11:32 AM, Kalyanashis Jana wrote:
Thank you so much... I have tried to run the grompp step according to you.
But it is showing
"Fatal error:
Syntax error - File A-T.itp, line 7
Last line read:
'[ atomtypes ]'
Invalid order for directive atomtypes"
I have attached the .itp file and .t
Thank you very much... But I am not going to use any parent molecules like
protein or DNA. I would like to perform the gromacs simulation for this
unknown molecule.
First few lines of my topology file..
";
; File 'topol.top' was generated
; By user: kollan (506)
; On host: master.localdomain
; At
On 11/3/14 12:57 AM, Kalyanashis Jana wrote:
Thank you very much... But I am not going to use any parent molecules like
protein or DNA. I would like to perform the gromacs simulation for this
unknown molecule.
First few lines of my topology file..
";
; File 'topol.top' was generated
; By user:
