[gmx-users] Shell MD

Dear sir： Thank you for reading my letter. I have a few problems in Shell MD . I have set the parameter of Shell MD as the Gromacs manual in my *.mdp file. emtol:10.0 niter:20 fcstep:0 But the result is the same with the traditilnal MD. Whether the Gromacs can not finish

[gmx-users] Shell MD

Dear sir： Thank you for reading my letter. I have a few problems in Shell MD . I do not know how to set the parameter in the*.mdp file of shell md.So I hope to obtain your help. And this is my own *.mdp file below emtol= 10 emstep = 0.01 n

[gmx-users] Shell MD

Dear sir： Thank you for reading my letter. I have a few problems in Shell MD . I do not know how to set the parameter in the*.mdp file of shell md.So I hope to obtain your help. And this is my own *.mdp file below include = define = integrat