Re: [gmx-users] Can you help regarding this

2020-03-16 Thread Dallas Warren
What specifically do you need help with? Both the error messages there are explicit about what the issues are, first you have failed to correctly adjust the number of molecules of the topology (.top) to match the coordinate file. You also have a +10 net charge, which is unlikely to be a good idea.

[gmx-users] Can you help regarding this

2020-03-14 Thread Prasanth G, Research Scholar
Dear Kushal, Regarding the first error, I feel that you have done a few mistakes while updating your topology section as your system has more atoms than what is in the topology. Kindly go through the tutorials on this site - http://www.mdtutorials.com/gmx/index.html, to get a picture on how to do

[gmx-users] Can you help regarding this

2020-03-14 Thread Kushal Roy
GROMACS is written by: Emile Apol Rossen Apostolov Paul Bauer Herman J.C. Berendsen Par BjelkmarAldert van Buuren Rudi van Drunen Anton Feenstra Gerrit GroenhofAleksei Iupinov Christoph Junghans Anca Hamuraru Vincent