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

[Sarath Kumar Baskaran]

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
file
For complexes i do add the .itp file in the .top file everytime during
simulation...
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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