gmxcheck of my index file gives:
Contents of index file index.ndx
--
Nr. Group #Entries FirstLast
0 System 2230 12230
1 Protein 2226 12226
2 Protein-H
On 8/7/14, 12:16 AM, Nidhi Katyal wrote:
gmxcheck of my index file gives:
It looks like you have created the index file before adding any solvent. Hence
you have 215000+ atoms that are not accounted for. You need to generate index
files after the system is complete. You can, of course,
Hello all,
I am working on protein with two chains. I would like to restrain one atom
of one chain while doing steered MD. For the same reason, I have created an
index file that includes that atom, then created its posre.itp file and
finally included following lines at the end of
On 8/6/14, 3:46 AM, Nidhi Katyal wrote:
Hello all,
I am working on protein with two chains. I would like to restrain one atom
of one chain while doing steered MD. For the same reason, I have created an
index file that includes that atom, then created its posre.itp file and
finally included
