alanwilter/acpype

Issues

• more water models from Amber

  #115 opened 2 months ago by thepineapplepirate
  2

• conversion of Amber files to gromacs

  #98 opened 2 months ago by Pz-Maajid
  3

• Error while generating topologies

  #104 opened 2 months ago by 91Abdullah
  3

• No Charge value given and wrong assigned bond types

  #110 opened 2 months ago by EsToHi
  1

• Re-running ACPYPE with same molecule with different formal charges doesn't update the GMX itp

  #114 opened 3 months ago by serge-andre2
  1

• Conda installs "full" ambertools, no writing of CHARMM ff files

  #101 opened 10 months ago by jacksoncrowley
  2

• How much time is expected to complete an instalation using conda?

  #100 opened 10 months ago by ivopr
  7

• [question] what are the partial charges being used?

  #96 opened a year ago by UnixJunkie
  1

• [question] does it automatically protonates molecules for a given pH?

  #95 opened a year ago by UnixJunkie
  1

• A question about the content of md.mdp file

  #94 opened a year ago by darekb94
  1

• charmm input format

  #84 opened a year ago by kaiwanxiao1996
  1

• acpype error

  #83 opened a year ago by sjdyz
  1

• Separation of non-water solvent in the topology file.

  #23 opened a year ago by riquri
  3

• missing dihedral param in CNS params for cyclopropyl

  #21 opened a year ago by mieczyslaw
  2

• Is the GMX_OPLS still experimental?

  #92 opened a year ago by BJWiley233
  1

• Is there a way to control the threads?

  #91 opened a year ago by yanze039
  3

• atom type does not exist in parmchk.dat

  #89 opened a year ago by suneelbvs
  3

• is this a bug?

  #88 opened a year ago by wenyan4work
  3

• '1-4 pairs were missing' warning when parsing the converted topology with ParmED

  #85 opened 2 years ago by meneshail
  4

• Planarity of the benzene ring not maintained in dynamics.

  #82 opened 2 years ago by mayank-kohli
  8

• wrong converted charge

  #80 opened 2 years ago by qinghualiao
  3

• Unable to achieve self consistency to the tolerances specified

  #78 opened 2 years ago by azbven
  1

• multiple chain protein

  #79 opened 2 years ago by Christinele14
  3

• Setting basename miss several result files.

  #77 opened 2 years ago by Benstime
  2

• ERROR: ACPYPE FAILED: No module named 'openbabel'

  #75 opened 2 years ago by archana433
  4

• FileNotFoundError: [Errno 2] No such file or directory: 'tmp'

  #74 opened 2 years ago by yipy0005
  1

• Does Acpype perform Ligand Restraint?

  #67 opened 2 years ago by gundalav
  2

• Acpype -I gives error `ACPYPE FAILED: Only ONE Residue is allowed for ACPYPE to work`

  #65 opened 2 years ago by gundalav
  3

• different atom types | `-water` flag

  #49 opened 3 years ago by DavidCdeB
  1

• How to run the program | possible typo in README.md

  #32 opened 3 years ago by DavidCdeB
  3

• Set atom/bond type judge option

  #26 opened 3 years ago by mquevill
  1

• Adding atoms on top of existing atoms

  #25 opened 3 years ago by mquevill
  3

• Some errors in the resulting topologies after conversion to gmx

  #24 opened 3 years ago by kaplajon
  5

• Error atom type IP

  #8 opened 4 years ago by amrhamedp
  2

• Atomtype IP not found

  #22 opened 3 years ago by dvdvbrn
  2

• Can't encode character in citation

  #19 opened 4 years ago by ijpulidos
  1

• Tutorial needs update

  #17 opened 4 years ago by germanbarcenas
  1

• Problem generating prm and itp

  #15 opened 4 years ago by georopon
  1

• Value of qConv in acpype.py is too precise compared with that in AmberTools

  #12 opened 4 years ago by lazaroid
  2

• Not able to generate charmm output

  #14 opened 4 years ago by bhargavchava97
  4

• OpenBabel 3 compatibility?

  #10 opened 5 years ago by simonbray
  6

• Commit tag on new releases

  #9 opened 5 years ago by simonbray
  4

• ACPYPE fails with "Substring not found" error

  #7 opened 5 years ago by sukritsingh
  4