[gmx-users] Itp file problem -- Atom type not found

Sarath Kumar Baskaran bskumar.tech at gmail.com
Wed May 9 09:13:37 CEST 2012

Hi Justin,

I had used only  Gromos 43 a1 from initially for proteins, but i saw the
-ff gmx in the Drug enzyme tutorial, so i tried using this optiion for
protein ligand comp[ex simultaitons, also the simulation was able to be
performed with -ff gmx for some ligands without the atom type not found
error. for all the ligands i used the itp (topology) file from PRODRG only
I came accross the problem that u stated with PRODRG in the archives...
Now for this protein ligand complex i am unable to used Gromos43a1, it says
number of atoms mismatch
but that problem of mismatch is due to the itp file included in the .top
For complexes i do add the .itp file in the .top file everytime during
If in case the only way to solve this problem is to make manual
improvements in the itp file....
Can u please help me how to do the adjustments....I am sorry i dont know
how to create a manual itp topology file...

Thanks in advance...

Sarath Kumar Baskaran
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