Chih-Ying Lin wrote:
Hi
what does the max max 597108032.000000 (between atoms 366 and 368) mean?
is it the max force or max length of the system?
where is the max force listed?
It corresponds to the length between the constrained atoms. Forces are printed
to the .trr file if you have set nstfout > 0.
max 597108032.000000 (between atoms 366 and 368) rms 26394490.000000
bonds that rotated more than 30 degrees:
what does previous, current mean?
The constraint length at the previous step and the current one. Judging by the
size of these values, it means your system is exploding hopelessly, as the
constrained bond is currently at nearly infinite length.
-Justin
is it previous length and current length?
Thank you
Lin
Step 0, time 0 (ps) LINCS WARNING
relative constraint deviation after LINCS:
max 597108032.000000 (between atoms 366 and 368) rms 26394490.000000
bonds that rotated more than 30 degrees:
*atom 1 atom 2 angle previous, current, constraint length
* 26 39 52.0 0.1530 0.1699 0.1530
39 40 69.4 0.1230 0.1423 0.1230
39 41 40.7 0.1330 0.1502 0.1330
75 76 36.0 0.1250 0.1252 0.1250
133 134 69.5 0.1530 0.1937 0.1530
134 135 89.8 0.1470 0.2036 0.1470
344 346 42.4 0.1470 0.2090 0.1470
346 347 42.2 0.1530 0.2141 0.1530
346 359 63.9 0.1530 26006.0332 0.1530
359 360 56.9 0.1230 26006.0469 0.1230
359 361 83.2 0.1330 82898.5859 0.1330
361 362 77.5 0.1000 82845.7109 0.1000
361 363 83.8 0.1470 398710.1875 0.1470
363 364 89.3 0.1530 1909291.8750 0.1530
363 369 85.2 0.1530 393002.8125 0.1530
364 365 90.0 0.1508 31146174.0000 0.1530
365 366 90.2 0.1544 66925512.0000 0.1530
366 367 92.7 0.1301 73689816.0000 0.1250
366 368 87.0 0.1305 74638504.0000 0.1250
369 370 72.1 0.1230 65978.3203 0.1230
369 371 72.6 0.1330 66864.2812 0.1330
371 372 85.7 0.1000 10685.0596 0.1000
371 373 61.0 0.1470 10685.1035 0.1470
373 374 33.3 0.1530 0.1896 0.1530
373 377 33.5 0.1530 0.1933 0.1530
547 548 90.1 0.1089 0.1358 0.1090
898 900 89.9 0.1530 0.4741 0.1530
--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
========================================
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