@@ -80,9 +80,8 @@ Replicate the ethanol molecule
8080
8181.. container :: justify
8282
83- In order to create a system with several ethanol
84- molecules, let us replicate the single molecule (4x4x4
85- times) using *genconf *:
83+ To create a system with several ethanol molecules, let us replicate
84+ the single molecule (4x4x4 times) using *genconf *:
8685
8786.. code-block :: bash
8887
@@ -117,7 +116,7 @@ Create the topology file
117116
118117.. container :: justify
119118
120- From the same same page from the ATB repository, download the file named
119+ From the same page from the ATB repository, download the file named
121120 |GROMACS_G54A7FF.itp | and place within *ff/ *.
122121 Download as well the GROMACS top file named |Gromacs4.5.x-5.x.x54a7.itp |
123122 containing most of the force field parameters. Finally, copy
@@ -161,7 +160,7 @@ Add the water
161160 water configuration file |ethanol-tip4p.gro |
162161 and copy it in the *preparation/ * folder. Then, in
163162 order to add (tip4p) water molecules to both gro and
164- top files, use the gmx solvate command as follow :
163+ top files, use the gmx solvate command as follows :
165164
166165.. |ethanol-tip4p.gro | raw :: html
167166
@@ -190,7 +189,7 @@ Add the water
190189 .. container :: justify
191190
192191 The created *solvated.gro * file contains the positions
193- of both ethanol and water molecules, it looks like that :
192+ of both ethanol and water molecules, it looks like this :
194193
195194.. figure :: ../figures/level3/adsorption-ethanol/solvated-light.png
196195 :alt: GROMACS tutorial : Ethanol molecules in water with VMD
@@ -208,7 +207,7 @@ Add the water
208207
209208.. container :: justify
210209
211- In order to create a liquid-vapor slab, let
210+ To create a liquid-vapor slab, let
212211 us increase the box size along the *x * direction to
213212 create a large vacuum area:
214213
@@ -252,7 +251,7 @@ Energy minimization
252251 These 2 files have been seen in the previous
253252 tutorials. They contain the GROMACS commands, such
254253 as the type of solver to use, the temperature, etc.
255- Apply the minimisation to the solvated box using :
254+ Apply the minimization to the solvated box using :
256255
257256.. code-block :: bash
258257
@@ -272,7 +271,7 @@ Energy minimization
272271
273272 .. container :: justify
274273
275- During energy minimisation , the
274+ During energy minimization , the
276275 molecules move until the forces between the atoms are
277276 reasonable.
278277
@@ -309,7 +308,7 @@ Equilibration
309308.. container :: justify
310309
311310 Starting from the minimized configuration, let us
312- perform a NVT equilibration for 100 ps in order to let
311+ perform an NVT equilibration for 100 ps in order to let
313312 the system reaches equilibrium:
314313
315314.. code-block :: bash
@@ -339,9 +338,9 @@ Equilibration
339338 :class: info
340339
341340 The current equilibration time for the
342- NVT run (100 ps) is too small. Such short time was chosen to
341+ NVT run (100 ps) is too small. Such a short time was chosen to
343342 make the tutorial possible to follow regardless of your computational resources.
344- Increase the duration to 1 nanosecond for a well equilibrated system.
343+ Increase the duration to 1 nanosecond for a well- equilibrated system.
345344 Alternatively, download the final configuration I
346345 have obtained after a 1 ns run by clicking |ethanol-nvt_1ns.gro |.
347346
@@ -364,14 +363,14 @@ Equilibration
364363.. container :: figurelegend
365364
366365 Figure: Water (blue) and ethanol (gray) density profiles along the :math: `x` axis.
367- These density profiles were obtained during the last 500 picosecond of a
366+ These density profiles were obtained during the last 500 picoseconds of a
368367 1 nanosecond long run.
369368
370369.. container :: justify
371370
372371 The density profiles show an excess of
373372 ethanol at the 2 interfaces, which is commonly observed :cite: `stewart2003molecular `.
374- There is also a local maxima in the water density near center of the fluid
373+ There is also a local maxima in the water density near the center of the fluid
375374 layer (near :math: `x = 3 ~\text {nm}`), and two depletion areas in between the center
376375 of the fluid layer and the two interfaces.
377376
@@ -381,7 +380,7 @@ Imposed forcing
381380.. container :: justify
382381
383382 To calculate the free energy profile across the liquid/vapor interface,
384- one needs to impose an additional harmonic potential to one ethanol
383+ one needs to impose an additional harmonic potential on one ethanol
385384 molecule and force it to explore the box along the :math: `x` axis..
386385
387386.. container :: justify
@@ -479,7 +478,7 @@ Imposed forcing
479478.. container :: justify
480479
481480 You can ensure that the atom of
482- index 2 is indeed an oxygen of an ethanol molecule by
481+ index 2 is indeed an oxygen atom that beyond to an ethanol molecule by
483482 looking at the top of the *nvt.gro * (or *nvt_1ns.gro *) file:
484483
485484.. code-block :: bw
@@ -512,7 +511,7 @@ Imposed forcing
512511
513512 .. container :: justify
514513
515- During minimisation , the ethanol molecule is separated
514+ During minimization , the ethanol molecule is separated
516515 from the rest of the fluid until the distance between
517516 the center-of-mass of the 2 groups is 2 nm.
518517
@@ -529,7 +528,7 @@ Imposed forcing
529528.. container :: figurelegend
530529
531530 Figure: Ethanol molecule being pulled from the rest of the
532- fluid during minimisation and nvt equilibration.
531+ fluid during minimization and NVT equilibration.
533532
534533.. container :: justify
535534
@@ -560,7 +559,7 @@ Imposed forcing
560559
561560 Note that the distribution is not centered around :math: `x = 2 ~\text {nm}`.
562561 This is expected as the interactions between the pulled ethanol molecule and the
563- rest of the fluid are shifting away the average position of the
562+ rest of the fluid are shifting away from the average position of the
564563 ethanol molecule from the center of harmonic potential.
565564
566565Free energy profile calculation
@@ -674,7 +673,7 @@ Free energy profile calculation
674673
675674.. container :: justify
676675
677- The durations 100 ps used in this tutorial
676+ The durations of 100 ps used in this tutorial
678677 are too short to obtain a smooth and reliable PMF curve. Increase
679678 the duration of the production runs to a few
680679 nanoseconds for reasonable results.
@@ -689,7 +688,7 @@ Free energy profile calculation
689688
690689.. container :: justify
691690
692- The PMF also indicates that, once adsorbed,
691+ The PMF also indicates that once adsorbed,
693692 the ethanol molecule requires an energy of about :math: `5 ~\text {kJ/mol}`
694693 to re-enter the liquid phase (see blue curve), which is about
695694 :math: `2.2 ~k_\text {B} T`.
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