[gmx-users] Error in ions.tpr generation

Dear gmx experts, The ligand molecule was refined and optimized using G03 calculation and .itp was generated using the ATB server. Still, I am getting the following error, dirctly copied from the terminal. And I am unable to generate any extension files in GROMACS using this .itp. $ gmx grompp

[gmx-users] Fwd: error during ions.tpr genereation.

Dear all, I want to know if there is any error in the .itp file of ligand attached here, the ligand molecule was refined and optimized using G03 calculation and .itp was generated using the ATB server. As I am unable to generate any extension files in GROMACS using this. Please help. Neha. --

[gmx-users] (no subject)

Dear Gromacs experts, I have generated topology files(.itp) of the ligand from the ATB server and everything goes well, but when it comes to generating ions.tpr file, I am getting following error. $ gmx grompp -f ions.mdp -c solv.gro -p topol.top -o ions.tpr :-) GROMACS -

[gmx-users] Query

Dear Gromacs Experts, I want to parametrize Ferric citrate and have already performed DFT calculations using different basis sets, but I am unable to upload the refined molecule on, ATB so that I can get its topology files to proceed further. Please help. Thanks in advance. Neha. -- Gromacs