Dear all,
I gave a simulation run of a protein using G43a1force field at 523K
using Berendson's Temperature coupling for 10 ns, But three times it failed
with the messege "segmentation fault" , without giving any other error messege.
Previously I ran the simualtion of the same protein at lower temperature, (upto
473K) , and in all cases it ran successfully, but when I used the temperature
of 523 K it failed, I can not debug, please help.
I have another question, Is there any way of analysing hydrogen bonds on
a residue basis? I mean to say how can I get the distribution of HBond over
residue number, I looked at g_hbond , but I could not get it.
regards
Sangeeta
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