On 1/2/13 10:01 AM, Mijiddorj wrote:
Hello all, I am new user of gromacs. I am doing Tutorial 1. When I run
grompp, following problem occurred:Program grompp, VERSION 4.5.3Source code
file: toppush.c, line: 1987Fatal error:No such moleculetype CL-For more
information and tips for troubleshooting, please check the GROMACSwebsite at
http://www.gromacs.org/Documentation/ErrorsHow can I solve this?Mijiddorj
You named your ions wrong. Please read the help information from genion -h:
"The ion molecule type, residue and atom names in all force fields are the
capitalized element names without sign. This molecule name should be given
with -pname or -nname, and the [molecules] section of your topology updated
accordingly, either by hand or with -p. Do not use an atom name instead!"
Note that, if you are referring to my "Tutorial 1" on lysozyme, the naming issue
is explained and the genion command should be copied verbatim, as I do not use
any +/- signs in the -pname or -nname options.
-Justin
--
========================================
Justin A. Lemkul, Ph.D.
Research Scientist
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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