Re: [gmx-users] Questions regarding converting .GRO files to .TOP files
On 6/29/14, 11:46 PM, Andy Chao wrote: Dear GROMACS users: I have a few questions about converting the .GRO files to .TOP files. I first used Python to create a sheet of graphene layer by using the following Python codes: from ase import * from ase.structure import graphene_nanoribbon from ase io.import* gnr1 = graphene_nanoribbon(8,8, type='armchair') write('graphene.pdb', gnr1, format='pdb') Second, I used the following codes to convert the PDB file to GRO file for the cathode layer: editconf -f graphene.pdb -o graphene_cathode.gro Third, I used the following codes to convert the PDB files to GRO file for the anode layer: editconf -f graphene.pdb -translate 0 5.0 -o graphene_anode.gro Fourth, I combined the cathode layer and the anode layer to one complete structure according to the following code: genbox -cs graphene_cathode.gro -cp graphene_anode.gro -maxsol 5000 -box 3 1 3 -o electrodes.gro Fifth, I converted the electrode gro file to top file according to the following code: g_x2top -f electrodes.gro -ff cnt_oplsaa -o device.top GROMACS showed that there are carbon atoms force field that can not be found in the atomname2type.n2t file. part of the error message is shown as the following: Can not find forcefield for atom C-447 with 6 bonds Can not find forcefield for atom C-448 with 5 bonds Fatal error: Could only find a forcefield type for 364 out of 512 atoms. My atomname2type.n2t file consists of the following: C opls_145 -0.12 12.011 3 C 0.150 C 0.150 H 0.108 C opls_145 -0.12 12.011 3 C 0.133 C 0.150 O 0.140 C opls_145 0.0 12.011 3 C 0.140 C 0.140 C 0.140 C opls_145 0.0 12.011 2 C 0.140 C 0.140 However, the TOP files for the cathode layer or the anode layer can be converted from the GRO files without any error as the following: g_x2top -f graphene_cathode.gro -ff cnt_oplsaa -o graphene_cathode.top g_x2top -f graphene_anode.gro -ff cnt_oplsaa -o graphene_anode.top can people explain why? What is the reason behind the error message that I got when converting the GRO file of two combined layer of graphene to the TOP file while the same atomname2type.n2t file is used? The .n2t file assigns bonds for any atoms that satisfy the specified distance criteria. The error message indicates that you have some atoms that are within bonding range of an unphysical number of bonds. Perhaps the layers are too close together or something, but the printed atom numbers should make it very easy to identify what is going on simply by visualizing the structure. -Justin -- == Justin A. Lemkul, Ph.D. Ruth L. Kirschstein NRSA Postdoctoral Fellow Department of Pharmaceutical Sciences School of Pharmacy Health Sciences Facility II, Room 601 University of Maryland, Baltimore 20 Penn St. Baltimore, MD 21201 jalem...@outerbanks.umaryland.edu | (410) 706-7441 http://mackerell.umaryland.edu/~jalemkul == -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
Re: [gmx-users] Questions regarding converting .GRO files to .TOP files
I believe x2top works nice only when you have a single molecule in a structure file. Perhaps, the algorithm wants to connect molecules, which are not actually connected, and goes crazy, but it is just a guess. Dr. Vitaly V. Chaban On Mon, Jun 30, 2014 at 5:46 AM, Andy Chao wrote: > Dear GROMACS users: > > I have a few questions about converting the .GRO files to .TOP files. I > first used Python to create a sheet of graphene layer by using the > following Python codes: > > from ase import * > from ase.structure import graphene_nanoribbon > from ase io.import* > gnr1 = graphene_nanoribbon(8,8, type='armchair') > write('graphene.pdb', gnr1, format='pdb') > > Second, I used the following codes to convert the PDB file to GRO file for > the cathode layer: > > editconf -f graphene.pdb -o graphene_cathode.gro > > Third, I used the following codes to convert the PDB files to GRO file for > the anode layer: > > editconf -f graphene.pdb -translate 0 5.0 -o graphene_anode.gro > > Fourth, I combined the cathode layer and the anode layer to one complete > structure according to the following code: > > genbox -cs graphene_cathode.gro -cp graphene_anode.gro -maxsol 5000 -box 3 > 1 3 -o electrodes.gro > > Fifth, I converted the electrode gro file to top file according to the > following code: > > g_x2top -f electrodes.gro -ff cnt_oplsaa -o device.top > > GROMACS showed that there are carbon atoms force field that can not be > found in the atomname2type.n2t file. > > part of the error message is shown as the following: > > Can not find forcefield for atom C-447 with 6 bonds > Can not find forcefield for atom C-448 with 5 bonds > > Fatal error: > > Could only find a forcefield type for 364 out of 512 atoms. > > My atomname2type.n2t file consists of the following: > > C opls_145 -0.12 12.011 3 C 0.150 C 0.150 H 0.108 > C opls_145 -0.12 12.011 3 C 0.133 C 0.150 O 0.140 > C opls_145 0.0 12.011 3 C 0.140 C 0.140 C 0.140 > C opls_145 0.0 12.011 2 C 0.140 C 0.140 > > However, the TOP files for the cathode layer or the anode layer can be > converted from the GRO files without any error as the following: > > g_x2top -f graphene_cathode.gro -ff cnt_oplsaa -o graphene_cathode.top > g_x2top -f graphene_anode.gro -ff cnt_oplsaa -o graphene_anode.top > > can people explain why? What is the reason behind the error message that I > got when converting the GRO file of two combined layer of graphene to the > TOP file while the same atomname2type.n2t file is used? > > > Thank you very much! > > Andy > -- > Gromacs Users mailing list > > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > * For (un)subscribe requests visit > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a > mail to gmx-users-requ...@gromacs.org. -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.