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i am going to ban yo ufrom the king feild MMOM because i said that t he reverses engineering of ~~monopoly.io~~ kingsfield.oi and i will come to yout house with the scease and deist becaue i can noo l…
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- [x] I believe this to be a bug with LigParGen
- [ ] This is a feature request
## Issue Information
Software name & Version: Gromacs 2016
Method: plain MD sampling of ligand (mol attached) coo…
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**Summary**
Sam Cox and Andrew D. White in their recent work [1] developed a molecular dynamics that keeps the system symmetric throughout whole simulation (for all space groups).
**Detailed De…
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**Is your feature request related to a problem? Please describe.**
The mixing rule is specified in the Cassandra input file. The default is Lorentz-Berthelot. However, since most of the force field s…
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- [ ] I believe this to be a bug with LigParGen
## Issue Information
Software name & Version :
Method:
Not sure what to write here, since my problem is that i can't generate an output on …
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export BOSSdir=/var/www/html/ligpargen/apps/boss-4.9;/var/www/html/ligpargen/apps/anaconda2/bin/python2.7 /var/www/html/ligpargen/apps/ligpargenCode/Converter.py -s 'O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)…
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Hi Leela,
I was trying to get parameters for fluorinated carbons/thiols. LigParGen give correct parameters for LJ, bond, angles (consistent with previous paper by Watkins and Jorgensen, J. Phys. Ch…
ghost updated
6 years ago
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These items need addressed to properly finish the Charmm writer and likely other writers:
- Do we want a standard check or function to see if all atom types in the same class have the same sigmas a…
bc118 updated
2 years ago
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Some potentials are the same but can be expressed in different functional forms. E.g., a harmonic bond can be expressed as `V(r) = 0.5*k*(r-req)**2` or `V(r) = k*(r-req)**2`. Another example is the OP…
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### My Question is...
Hi when I used calculation for protein-protein complex it worked well but now when using it for protein-ligand , I got error as following: