[gmx-users] errors while runnning x2top command

[Rahul Karyappa]

Dear all,

   I wanted to generate the topology file using x2top command. When I gave the command:

x2top -f conf.gro -o out.top -r out.rtp -param


it gave me following error:

Select the Force Field:

 0: GROMOS96 43a1 Forcefield (official distribution)

 1: GROMOS96 43b1 Vacuum Forcefield (official distribution)

 2: GROMOS96 43a2 Forcefield (development) (improved alkane dihedrals)

 3: OPLS-AA/L all-atom force field (2001 aminoacid dihedrals)

 4: Gromacs Forcefield (see manual)

 5: gmx Forcefield with hydrogens for NMR stuff (Do NOT use for new runs)

4

Looking whether force field file ffgmx.rtp exists

Opening library file /usr/local/gromacs/share/top/ffgmx.rtp

Generating bonds from distances...

Opening library file /usr/local/gromacs/share/top/ffgmx.atp

There are 54 type to mass translations

atom 615

Opening library file /usr/local/gromacs/share/top/ffgmx.n2t

There are 20 name to type translations

Fatal error: No forcefield type for atom OA (4) with 4 bonds


Where I need to make changes? Please help me out. I
wanted to create a topology file. I started doing it manually but it is
very time-consuming and also it is tedious job. Thanking you in advance.


Rahul Karyappa





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