[gmx-users] g_analyze doubt
Mark.Abraham at anu.edu.au
Wed Feb 1 22:13:52 CET 2012
On 2/02/2012 2:08 AM, aiswarya pawar wrote:
> If i give command as =
> g_dist -f md.xtc -s md.tpr -n index.ndx -dist 0.8
> this prints out all the protein water distance within 0.8nm. The data printed out is such that=
> t: 1466 5369 SOL 20624 OW 0.789894 (nm)
> t: 1467 5369 SOL 20624 OW 0.781596 (nm)
> t: 1469 5369 SOL 20624 OW 0.785377 (nm)
> t: 1473 5369 SOL 20624 OW 0.763485 (nm)
> t: 1474 5369 SOL 20624 OW 0.767805 (nm)
> t: 1475 5369 SOL 20624 OW 0.736003 (nm)
> t: 1476 5369 SOL 20624 OW 0.707953 (nm)
> t: 1477 5369 SOL 20624 OW 0.713135 (nm)
> t: 1478 5369 SOL 20624 OW 0.694042 (nm)
> t: 1480 5369 SOL 20624 OW 0.733907 (nm)
> t: 1481 5369 SOL 20624 OW 0.705245 (nm)
> t: 1482 5369 SOL 20624 OW 0.678473 (nm)
> t: 1483 5369 SOL 20624 OW 0.6288 (nm)
> t: 1492 5369 SOL 20624 OW 0.794252 (nm)
> t: 1496 5369 SOL 20624 OW 0.753049 (nm)
> t: 1497 5369 SOL 20624 OW 0.782796 (nm)
> t: 1498 5369 SOL 20624 OW 0.799607 (nm)
> t: 1499 5369 SOL 20624 OW 0.69987 (nm)
> t: 1500 5369 SOL 20624 OW 0.763511 (nm)
> t: 1501 5369 SOL 20624 OW 0.764072 (nm)
> t: 1502 5369 SOL 20624 OW 0.739181 (nm)
> t: 1503 5369 SOL 20624 OW 0.70336 (nm)
> In the above data can be seen that the time frame is not continuos. i.e. only the time at which the protein water distance within 0.8nm are shown. So is it possible to do g_analyze on this?
None of the GROMACS tools are a replacement for thinking. What did you
want to do with a list of interactions over time that were within 0.8nm?
"Run g_analyze" is not an answer that will help you :)
> On 01-Feb-2012, at 6:48 PM, Justin A. Lemkul wrote:
>> aiswarya pawar wrote:
>>> Dear Gromacs Users,
>>> i have data for the distance between the protein and water atoms within a cut off of 8A for 5ns using the g_dist option. Now i want to use g_analyze on this data. The time frame in the output data is not continuous because of the cut off provided. So i would like to know how would the g_analyze would compute the data.
>> I'm not clear on what you're trying to do. g_analyze performs simple statistical operations (averages, error estimates) on the input data. If there are discontinuities (which I do not understand the nature of), they come from the g_dist data, not what g_analyze is doing.
>> Please provide a more clear description of what you are doing, including all relevant commands, and examples of the data files, if necessary.
>> 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
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