[gmx-users] problem in recognising the atom type
gps.iitm at gmail.com
Thu Aug 23 08:50:23 CEST 2007
You said OS is not defined in 43a1 force field, so is their any way out for
that or i have to use a different force field.
Actually i tried using the OPLS force field but in that case i was getting
the similar error but this time at the CH3 atom.
ie 'CH3 atom not found'
Which is the better force filed for these types of simulation involving
these organic compunds ?
Thanks & Regards
On 8/23/07, Mark Abraham <Mark.Abraham at anu.edu.au> wrote:
> gurpreet singh wrote:
> > Hello Users
> > I am using gromacs 3.3 with the force field 43a1.
> > I have an organic compund in my simulation so i used the Dundee Prodrg2
> > server for getting the .itp file. Then i added the corresponding .itp
> > file in the top file .
> > While running the grompp i am getting the following error
> > Fatal error:
> > Atomtype 'OS' not found!
> > OS is one of the atom type in the .itp file generated above. i have
> > checked in the manual this is a well defined atom type so what else
> > could be the reason for this problem.
> OS is not defined in 43a1.
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