[gmx-users] ge_vel and lincs error

[leafyoung81-group at yahoo.com]

it could be caused by insuffiencit equilibration time. or parameter settings. Please be more specific.

Yang Ye

tprq at superposta.com wrote: Hello gmx-users,
 I would like to clarify one point in my work. I have simulated a protein in explicit solvent with position restraint at 300K. Then in the second simulation I removed posititon restraint from the system and used previous .trr file as the restart file and in .mdp I made gen_vel = no, the simulation ended with lincs error. Changing uncostrained_start parameter to yes/no does not make effect.
 Then I only changed gen_vel = yes, the simulation has continued to the end normally.
 Could anyone give any idea for this?
 
 Thanks
 Mustafa
  
   
 


     
 
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