Re: [gmx-users] problem during position restraint simulation

2009-08-11 Thread Mark Abraham
Moutusi Manna wrote: Dear all, i want to simulate a protein solvated in water. I have downloaded the protein coordinate from RCSB protein data bank (ID 2KB7). These has 20 merged coordinate & i have taken conformer #6. Then i run pdb2gmx with ffG43a1 & solvate the protein with spc

[gmx-users] problem during position restraint simulation

2009-08-11 Thread Moutusi Manna
Dear all,     i want to simulate a protein solvated in water. I have downloaded the protein  coordinate from RCSB  protein data bank (ID 2KB7). These has 20 merged coordinate & i have taken conformer #6. Then i run pdb2gmx with ffG43a1 & solvate the protein with spc waters. Next i energy