[gmx-users] Fatal error: Atom CA not found in residue LYSH200 while adding hydrogens

Hi, I have a problem using Gromacs. When I use the pdb2gmx command to generate the .top and .gro files, I got the error: :-) G R O M A C S (-: Gyas ROwers Mature At Cryogenic Speed :-) VERSION 3.3.2 (-:

Re: [gmx-users] Fatal error: Atom CA not found in residue LYSH200 while adding hydrogens

Haining, Did you check the structure for missing atoms/residues (REMARK 465/470)? Tsjerk On 10/10/07, Haining Liu [EMAIL PROTECTED] wrote: Hi, I have a problem using Gromacs. When I use the pdb2gmx command to generate the .top and .gro files, I got the error:

Re: [gmx-users] Fatal error: Atom CA not found in residue LYSH200 while adding hydrogens

Tsjerk,I just started to learn Gromacs. But how do I check the missing atoms?Thanks,HainingOn Wed, 10 Oct 2007 06:41:31 +0200 Tsjerk Wassenaar <[EMAIL PROTECTED] />wrote: Haining, Did you check the structure for missing atoms/residues (REMARK 465/470)? Tsjerk On 10/10/07, Haining Liu

Re: [gmx-users] Fatal error: Atom CA not found in residue LYSH200 while adding hydrogens

Hi Haining, This has nothing to do with gromacs. The information is in the .pdb file (use a text viewer/editor). Before starting any simulation, you have to know what you're intending to simulate. The model, the .pdb file of it. How the structure was solved, etc., etc. The paper should also state