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Mohammad Ghahremanpour

  • Registered on: 09/30/2016
  • Last connection: 03/05/2019

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Activity

03/22/2020

11:46 PM GROMACS Revision 8c8c2c33: ACM-ppg and ACM-pps are impelemented in which the core has a point charge and the shell has a Gaussian or Slater charge, tune_eem is also changed to parameterize these charges
Change-Id: I1066c55bc28538bdee9fbf25daeafcae221e328d

02/23/2020

08:02 PM GROMACS Revision df2a1f7c: by adding -btex to tune_eem, it prints the correlation coeff between eemprops in tune_eem.log
Change-Id: I492d62208956be66a17065464c61216696ae1058
06:39 PM GROMACS Revision 9aaf287c: by adding -btex to tune_eem, it prints the correlation coeff between eemprops on stderr
Change-Id: I7135fea56ae24234f7e3fd576b4a52f28159bedb

02/22/2020

07:25 PM GROMACS Revision e2cadd0a: poldata_tables.cpp is fixed. tune_eem and tune_zeta prints a latex table for eemprops with -btex flag and the filname with -latex
Change-Id: I378edef50f502a63f795b7197766ab6099cd11ae
05:06 PM GROMACS Revision 69a4d5d6: poldata_tables.cpp is fixed. tune_eem and tune_zeta prints a latex table for eemprops with -btex flag and the filname with -latex
Change-Id: Ie6eb8d4e8fbefbac16160a9864fa90afb732e423

02/21/2020

04:01 PM GROMACS Revision afd73a8f: tuning_utility now prints the anisotropy and its deviation from electronic anisotropy for each molecule in the log file, easier to find outliers by greping for ANISO
Change-Id: I2c567b2de6032deabdcc47ad0b86f1aada6763be

02/20/2020

03:48 PM GROMACS Revision f1247682: The gentop programs prints atom types rather than the bond types in the error.log file
Change-Id: I87f13db296e1760e78e86b893072a03e5130428a
01:45 AM GROMACS Revision ed90e946: The gentop program now writes the error messages in a log file if something goes wrong, otherwise prints the topology and coordinate files.
Change-Id: I393f376c3e3be22c50729d974e984075a3374539

02/12/2020

10:31 PM GROMACS Revision 2dbc651a: bug fixed in tune_eem penalty function for having a subset of types in opt_elem, for example for charged compounds
Change-Id: I3aab2cb3be6bd72813f8f22f32ab4b890531b8b5

02/11/2020

09:31 PM GROMACS Revision e832b82e: small changes in tuning_utiliy, esp_toler is added to assign the tolerance for ESP from the command line
Change-Id: Id78b0c09e5e659916ca1a14eed1f20c56da95a67

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