few minor changes #1
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…ergy flag in fix_gcmc
…D integrator specification was changed
ajsilveira
reviewed
Jul 30, 2017
| if (strcmp(arg[iarg+1],"yes") == 0) tune_flag = 1; | ||
| else if (strcmp(arg[iarg+1],"no") == 0) tune_flag = 0; | ||
| else error->all(FLERR,"Illegal fix hmc command"); | ||
| iarg += 2; |
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Keyword values "yes" and "no" were added in order to be in accordance with what is usually done in lammps commands (see for example pair modify command. I think we could keep this untouched.
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| [Syntax:] | ||
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| fix ID group-ID hmc N integrator seed T keyword values ... :pre |
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The order of arguments is as follows: fix ID group-ID hmc N seed T integrator keyword values
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| ID, group-ID are documented in "fix"_fix.html command :ulb,l | ||
| hmc = style name of this fix command :l | ||
| N = run MD N steps between MC acceptance protocol :l |
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We could add run NVE MD to emphasize that molecular dynamics steps correspond to the microcanonical ensemble
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3 main changes:
I also made some changes to the "testing" files. One change is just to reflect my change made to the "adjust" keyword, but the other reverts the "integrator" variable back to "rigid" instead of 1. Why was this variable changed to 1 in the last commit?