[gmx-users] Regarding Topolbuild1_3
Ray, Bruce D
bray at iupui.edu
Fri Apr 24 14:39:09 CEST 2015
> Date: Fri, 24 Apr 2015 07:10:00 +0000
> From: Deepali Sharma <DeepaliS at dut.ac.za>
> To: "gromacs.org_gmx-users at maillist.sys.kth.se"
> <gromacs.org_gmx-users at maillist.sys.kth.se>
> Subject: [gmx-users] Regarding Topolbuild1_3
> <629112CEC39AE346BC1195C8C8F90C9DA4B51727 at SMLSMBX01.dut.ac.za>
> Content-Type: text/plain; charset=UTF-8
> I installed topolbuild1_3, ran the following command:
> /Desktop/np/topolbuild1_3/src$ ./topolbuild -dir /home/deepali/Desktop/np/topolbuild1_3/src -ff oplsaa -n ZnO -charge
> Fatal error.
> Source code file: atom_types.c, line: 87
> Cannot open file /home/deepali/Desktop/np/topolbuild1_3/src/ATOMTYPE_OPLSAA1.DEF
> Unable to find the origin of the error.
> Deepali Sharma
> Postdoctoral Fellow
> Department of Chemistry
> Durban University of Technology (DUT)
> Durban, SA
The error message means that the directory in which the definition files for the
force fields are found is not the directory you give with the -dir specification.
Judging from the directory that you gave, those files are probably located in
I hope that helps.
Bruce D. Ray, Ph.D.
402 N. Blackford St., Rm. LD-061
Indianapolis, IN 46202
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