[gmx-users] Dihedral Angle Distribution
Anjana Jayasinghe
anjusilva90 at yahoo.com
Mon Apr 16 09:31:48 CEST 2018
Dear Gromacs Users,
I want to calculate dihedral angle distribution for 9 dihedral angles in aliphatic chain of my molecule. I created the index file giving the command make_ndx -f run.gro -o dihedral.ndxThen I typed,a C13 a C14 a C15 a C16a C14 a C15 a C16 a C17a C15 a C16 a C17 a C18a C16 a C17 a C18 a C19a C17 a C18 a C19 a C20a C18 a C19 a C20 a C21a C19 a C20 a C21 a C22a C20 a C21 a C22 a C23a C21 a C22 a C23 a C24
When I checked the index file, all cerated groups contains more than four columns as below. I would like to know, is this correct or wrong? Since we need 4 atoms to represent the dihedral angle, [ C13_A_C14_A_C15_A_C16 ] group should contain 4 columns as highlighted below? I'm bit confused. Appreciate if anyone help me.
[ C13_A_C14_A_C15_A_C16 ]
21 22 23 24 53 54 55 56 85 86 87 88 117 118 119
120 149 150 151 152 181 182 183 184 213 214 215 216 245 246
247 248 277 278 279 280 309 310 311 312 341 342 343 344 373
374 375 376 405 406 407 408 437 438 439 440 469 470 471 472
501 502 503 504 533 534 535 536 565 566 567 568 597 598 599
600 629 630 631 632 661 662 663 664 693 694 695 696 725 726
........
The other thing I want to know is, when I tried to calculate, angle distribution using the gromacs command,
g_angle -f *.xtc -of Dihed.xvg -b 99000 -e 100000 -n dihedral.ndx -type dihedral, I got xvg file name as angdist.xvg instead of Dihed.xvg.
Appreciate, if anyone could help me.
Thank you.
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