Re: [gmx-users] Fix the residues

Is TYR and SER are N-terminal and C-terminal residues , respectively? Also, you may compare the corresponding atoms of each residues with same residues present in your system and does not show the mentioned warning. All the best On Fri, Jan 6, 2017 at 10:58 AM, liming_52 wrote: > Dear Gromacs u

Re: [gmx-users] Fix the residues

On 1/6/17 2:41 PM, liming_52 wrote: Thank you for reppy. The full information is as follows: $ gmx pdb2gmx -f lactoferrin.pdb -o lactoferrin.gro -water spce :-) GROMACS - gmx pdb2gmx, VERSION 5.1.4 (-: GROMACS is written by: Emile Apol Ros

Re: [gmx-users] Fix the residues

Thank you for reppy. The full information is as follows: $ gmx pdb2gmx -f lactoferrin.pdb -o lactoferrin.gro -water spce :-) GROMACS - gmx pdb2gmx, VERSION 5.1.4 (-: GROMACS is written by: Emile Apol Rossen Apostolov Herman J.C. Berendsen

Re: [gmx-users] Fix the residues

On 1/6/17 1:58 PM, liming_52 wrote: Dear Gromacs users, I am trying to run a md using 4n6p.cif, which was obtained from PDB. I converted the file into pdb format using DS4.1, and got the file named lactoferrin.pdb. When I directly run the command "gmx pdb2gmx -f lactoferrin.pdb -o lactoferri

[gmx-users] Fix the residues

Dear Gromacs users, I am trying to run a md using 4n6p.cif, which was obtained from PDB. I converted the file into pdb format using DS4.1, and got the file named lactoferrin.pdb. When I directly run the command "gmx pdb2gmx -f lactoferrin.pdb -o lactoferrin.gro -water spce", the program runs an