[gmx-users] .itp file error

2016-10-10 Thread sumair ahmed
Dear user, After correcting many things in .itp file, still I am finding error as "1    1     yes    1.0    1.0". Can you please .itp file. [ defaults ] ;nbfunc    comb-rule    gen-pairs    fudgeLJ    fudgeQQ 1    1    yes    1.0    1.0                               [ atomtypes ] ;name    atnum   

[gmx-users] nonbonded molecules and atoms

2016-10-06 Thread sumair ahmed
  Dear all, I am new to gromacs software. I was trying to make simple sodium nitrate (NaNO3) molecules. I have made .pdb file. then I got .gro file from pdb2gmx. But, I got struck in .itp file. Please help me. ( Na is nonbonded to any of N and O in NaNO3. And Na is also nonbonded to Na of 2nd