Dear all,
I would like to get the number of pi-pi stacking interactions between DNA and graphene surface.
I have PDB file containing 1,000 frames of above system (I intentionally removed all water molecules.)
I know that I can find out the DNA bases which make pi-pi interactions with surface via non-bonded interactions monitor in structure section of discovery studio 4.0 visualizer.
But I found two problems to run this analysis manually:
1) It would take too long to analyze 1,000 frames.
2) It also take a long time to count only pi-pi stacking interactions manually.
What I need trough the script is:
number of pi-pi stacking between DNA and surface vs. frame like following,
1 15
2 16
3 18
.
.
1000 20
I would really appreciate it if anyone could help me for this.
Thanks in advance,
I would like to get the number of pi-pi stacking interactions between DNA and graphene surface.
I have PDB file containing 1,000 frames of above system (I intentionally removed all water molecules.)
I know that I can find out the DNA bases which make pi-pi interactions with surface via non-bonded interactions monitor in structure section of discovery studio 4.0 visualizer.
But I found two problems to run this analysis manually:
1) It would take too long to analyze 1,000 frames.
2) It also take a long time to count only pi-pi stacking interactions manually.
What I need trough the script is:
number of pi-pi stacking between DNA and surface vs. frame like following,
1 15
2 16
3 18
.
.
1000 20
I would really appreciate it if anyone could help me for this.
Thanks in advance,