[gmx-users] clayff forcefield

Justin Lemkul jalemkul at vt.edu
Tue Aug 8 14:37:51 CEST 2017

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On 8/8/17 2:37 AM, G R wrote:

>>    Hi,
>       Thank you for your answer. yes, I know that I should make my own
> forcefield in my working directory, and I made this forcefield, but when I
> use x2top to generate itp file, gromacs could not find  my own forcefield
> (I named the forcefield file clayff.ff) in my working directory. Gromacs
> use the oplsaa in the share/top file instead, and obviusly the itp file
> doesn't generate. So, I asked again to be sure about my procedure.
> In my last project I modified oplsaa for generating itp file for graphen
> and I did not have this problem. Gromacs could easily recognize the
> forcefiled file in current directory, but in clayff case I can't understand
> why it read forcefield in shar/top instead of in current directory!
Probably because you're not selecting your force field properly.  gmx x2top has 
a -ff command-line argument, which defaults to OPLS-AA unless you specify 
otherwise.  You haven't provided your actual command yet, but I suspect that's 
you're problem.



Justin A. Lemkul, Ph.D.
Assistant Professor
Virginia Tech Department of Biochemistry

303 Engel Hall
340 West Campus Dr.
Blacksburg, VA 24061

jalemkul at vt.edu | (540) 231-3129


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