Re: [gmx-users] Double entries in block structure--problem with SHAKE

2012-11-07 Thread tarak karmakar
Oh ! I'm sorry Justin Actually in my system I need to fix three types of bonds 1) Metal-Ligand distance at a particular value given in PDB ( not covalent) 2) I need to fix some of the bond lengths (covalent) for the substrate molecule. 3) Lastly the covalent H-bonds ( C-H, N-H, O-H etc.) My inp

Re: [gmx-users] Double entries in block structure--problem with SHAKE

2012-11-07 Thread Justin Lemkul
On 11/7/12 10:46 AM, tarak karmakar wrote: Dear All, As I am facing the following problem while using SHAKE to constrain some bonds, I have checked the mailing list but I think, this issue has not been resolved. So if anyone knows the solution kindly inform me. Program mdrun, VERSION 4.5.5 So

[gmx-users] Double entries in block structure--problem with SHAKE

2012-11-07 Thread tarak karmakar
Dear All, As I am facing the following problem while using SHAKE to constrain some bonds, I have checked the mailing list but I think, this issue has not been resolved. So if anyone knows the solution kindly inform me. Program mdrun, VERSION 4.5.5 Source code file: invblock.c, line: 79 Fatal err