[gmx-users] US perl scripts gives empty

[Justin Lemkul]

On 2/2/16 8:35 AM, Nikhil Maroli wrote:
> Dear all,
> im following tut for umbrella sampling for my structure
> i have pulled the ligand and visualized using pymol,when i run perl script
> i m getting some empty value for some configuration as below
>
> 412    4.456
> 413    4.480
> 414    4.476
> 415
> 416    4.524
> 417    4.591
> 418    4.498
> 419    4.503
> 420    4.543
> 421    4.608
> 422    4.571
> 423    4.637
> 424    4.675
> 425    4.647
> 426    4.646
> 427    4.665
> 428    4.713
> 429    4.778
> 430    4.761
> 431    4.738
> 432    4.759
> 433    4.739
> 434    4.766
> 435    4.700
> 436    4.712
> 437
> 438    4.757
> 439    4.788
> 440
> 441
> 442    4.749
> 443    4.765
> 444
> 445    4.766
> 446
> 447
> 448
> 449
> 450
> 451
> 452
> 453
> 454
> 455
> 456
> 457
> 458
> 459
> 460
>
>
> till 500 it is blank,
>
>
> Anyone can help me here...!

For some reason the call to gmx distance failed or the parsing of the output 
failed.  Run gmx distance interactively for those configurations and see what's 
going on.

-Justin

-- 
==================================================

Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441
http://mackerell.umaryland.edu/~jalemkul

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