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--- exercises:2015_ethz_mmm:nacl_free_energy [2015/03/18 16:21] – sclelia
+++ exercises:2015_ethz_mmm:nacl_free_energy [2020/08/21 10:15] (current) – external edit 127.0.0.1
@@ Line 64: / Line 64: @@
   * Use the same input as ** Task 2**.
-  * BUT take the solvated system coordinates from the previous exercise (See: [[exercises:2015_ethz_mmm:nacl_md|Observe NaCl dissociation]]). You have to copy the whole '' COORD '' section in your input.
+  * BUT take the forcefield and the solvated system coordinates from the previous exercise (See: [[exercises:2015_ethz_mmm:nacl_md|Observe NaCl dissociation]]). In practice, you have to substitue the whole '' FORCE EVAL '' section in the ** Task 2** input with the '' FORCE EVAL '' section of [[exercises:2015_ethz_mmm:nacl_md|Observe NaCl dissociation]].
   * Other slight modifications to your input:
          - In the MOTION-CONSTRAINT section set TARGET to 2.9.
@@ Line 78: / Line 78: @@
 ==== Input file for NaCl in gasphase ====
+This is the basic input.
+Note that for **Task 2** and ** Task 3 ** it should be modified.
 <code - NaCl_gasphase.inp>
 &FORCE_EVAL
@@ Line 156: / Line 157: @@
 </code>
-==== Motion section for constrained MD ====
+==== Motion section TO ADD for constrained MD ====
-<code - motion.inp>
+This section has to be added to the above input file for ** Task 2 ** and ** Task 3 **
+<code - motion section>
 &MOTION
  &CONSTRAINT
@@ Line 205: / Line 207: @@
 ==== Average Largange multiplier for NaCl in water at 350K (incomplete) ====
+This is the Lagrange Multipliers table to be completed for ** Task 3 **
 <code>
 # dist     avg. Shake Lagrange multiplier