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


      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 | (540) 231-3129

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