sreelakshmi ramesh wrote:
Dear all,
i am trying to simulate a double walled cnt in tip4p
water using oplsaa force field.
first i used
*g_x2top -f carbon.pdb -o carbon.top* ( successfully created the topology)
* editconf -f carbon.pdb -o carbon_newbox.gro -c -box 3.41840 3.44350 5.5965
genbox -cp carbon_newbox.gro -cs tip4p -o out.gro -p carbon.top (setup
the box adn solvated it)
*
now if i run minimization as
grompp -f em.mdp -c out.gro -o topol.tpr -p carbon.top
it gives me the following error.
*Program grompp, VERSION 4.5.3
Source code file: topdirs.c, line: 97
Fatal error:
Invalid angle type 0
For more information and tips for troubleshooting, please check the GROMACS
website at http://www.gromacs.org/Documentation/Errors
i had included the .itp file in topology file.any suggestions please.
Apparently one of the atoms was assigned a type of zero, which is invalid.
Inspect the topology to determine the source of the error.
-Justin
--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
========================================
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