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.
regards,
sree.
*
--
gmx-users mailing list [email protected]
http://lists.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to [email protected].
Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
