subject:"\[gmx\-users\] Potassium channel EM Segmentation fault"

Re: [gmx-users] Potassium channel EM Segmentation fault

2017-10-12 Thread Vytautas Rakeviius

I suggest ignoring/deleting TL and then replacing waters with K randomly with:gmx genion.Ofc. it depends what you try to do. On Wednesday, October 11, 2017, 5:01:52 PM GMT+3, Du, Yu wrote: Dear GMX Users, Keyword: metal, energy minimization, segmentation fault

[gmx-users] Potassium channel EM Segmentation fault

2017-10-11 Thread Du, Yu

Dear GMX Users, Keyword: metal, energy minimization, segmentation fault I have pinpointed the source of EM error. EM succeeds only without potassiums. I used PDB 1r3j and changed the TL to K. You can download the my 1r3j here and reproduce the error like this. $gmx pdb2gmx -f