Changes between Version 1 and Version 2 of TremoloWaterExample


Ignore:
Timestamp:
Apr 7, 2011, 12:15:47 PM (14 years ago)
Author:
FrederikHeber
Comment:

moved singleh2o.data into attached file

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  • TremoloWaterExample

    v1 v2  
    33We want to create a box filled with water.
    44
    5 First, we need the following file '''singleh2o.data''':
    6 {{{
    7 # ATOMDATA Id name resName resSeq x=3 charge type neighbors=2
    8 # INPUTCONV shift 6.25 6.25 6.25
    9 # INPUTCONV periodic 1
    10 # INPUTCONV temp 0.55
    11 # OUTPUTCONV shift -6.25 -6.25 -6.25
    12   1  OH2 TIP3  1   1.583   1.785   1.480 -0.8340  OT    2   3
    13   2  H1  TIP3  1   1.186   1.643   2.213  0.4170  HT    1   0
    14   3  H2  TIP3  1   2.642   1.896   1.730  0.4170  HT    1   0
    15 }}}
    16 
    17 Take the remainder of the required files (for a TREMOLO simulation) from the respective ''h2o'' example of TREMOLO.
     5We need the following file '''singleh2o.data'''. Take the remainder of the required files (for a TREMOLO simulation) from the respective ''h2o'' example of TREMOLO.
    186
    197Next, we create a 10x10x10 box filled with water at 1g/cm^3^ by calling molecuilder as follows: