[gmx-users] topoloy for CNT

trevor brown trevorbrown34 at gmail.com
Thu Jan 13 01:28:03 CET 2011


Dear friends,
My aim is to establish a topology for a CNT. My commands and the error are
below.
Does anyone tell me what I should do?

trevor

COMMANDS:
editconf -f cnt.pdb -o box.gro -c -box 8.0 8.0 8.0
genbox -cp box.gro -cs spc216.gro -p topol.top -o solvated.gro
g_x2top -f box.gro -o box.top -pbc -nopairs -name cnt1 -nexcl 5
ERROR:
.
.
.
Can not find forcefield for atom C-1498 with 2 bonds
Can not find forcefield for atom C-1499 with 2 bonds
Can not find forcefield for atom C-1500 with 2 bonds
-------------------------------------------------------
Program g_x2top, VERSION 4.5.3
Source code file: g_x2top.c, line: 206
Fatal error:
Could only find a forcefield type for 0 out of 1500 atoms
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