Re: [gmx-users] water molecule cannot be settled during minimization!!!!

On Mon, Nov 6, 2017 at 12:17 AM, Seera Suryanarayana wrote: > Dear gromacs users > > I am trying to simulate one protein with 180 residues. During energy > minimization I got the falling error. > > Fatal error: > > step 26: Water molecule starting at atom 28787 can not be

Re: [gmx-users] water molecule cannot be settled during minimization!!!!

Investigate same water molecule mentioned in error in vmd or such program likely it is in close contact to other molecule.You can move it manually by altering coordinates in gro text file into more realistic starting position.Or probably even better if you redo your solvatation again (with

Re: [gmx-users] water molecule cannot be settled during minimization!!!!

Visualise the system and check where the water is located and the atoms surrounding it. On 6 Nov. 2017 4:18 pm, "Seera Suryanarayana" wrote: Dear gromacs users I am trying to simulate one protein with 180 residues. During energy minimization I got the falling error. Fatal

[gmx-users] water molecule cannot be settled during minimization!!!!

Dear gromacs users I am trying to simulate one protein with 180 residues. During energy minimization I got the falling error. Fatal error: step 26: Water molecule starting at atom 28787 can not be settled. Check for bad contacts and/or reduce the timestep if appropriate. I have reduced the em