issues
search
leelasd
/
ligpargen
A repository for tutorials and FAQ's about LigParGen
http://traken.chem.yale.edu/ligpargen/
20
stars
17
forks
source link
issues
Newest
Newest
Most commented
Recently updated
Oldest
Least commented
Least recently updated
Unable to generate .itp file for linear molecules with triple bonds
#42
pchau1807
opened
5 years ago
1
Dihedrals generated using LigParGen Server for OPLSAA Force Field
#41
gandhiforbes
opened
5 years ago
5
i have been trying to submit the pdb of a molecule with 66 atoms. LigPargen isn't accepting the input
#40
sandeepdash1997
opened
5 years ago
0
Q parm/Lib -Csp carbonyl vdw and dihedral
#39
fduarteg
opened
5 years ago
0
Parameters for decane and nitrate ion
#38
SaraMosalla
opened
5 years ago
0
Unable to generate topology with LigParGen for linear molecules.
#37
hildasa
opened
5 years ago
0
[feature request] interface for molecule > 200 atoms by submitting QM files
#36
fhh2626
opened
5 years ago
1
Found residue ligand OXY
#35
molashahimaryam
opened
5 years ago
0
3D Cordinates are not matching with the input pdb file
#34
rkmishra3893
opened
5 years ago
0
References to parameter sources
#33
mattwthompson
opened
5 years ago
0
Found residue ligand UNK Unknown error. Please, check the input file. If you are not able to find the error, we suggests to use the SMILE code
#32
molashahimaryam
opened
5 years ago
0
Found residue ligand UNK Unknown error. Please, check the input file. If you are not able to find the error, we suggests to use the SMILE code
#31
molashahimaryam
opened
5 years ago
0
I have a copolymer 2 blocks
#30
molashahimaryam
opened
5 years ago
0
NAD generation whatever charge chosen
#29
xy21hb
opened
5 years ago
0
Problems generating nitrate parameters
#28
krlitros87
opened
5 years ago
0
Parameters for acetonitrile is not generating
#27
PranabDeb
opened
6 years ago
0
I was trying to generate parameters for acetonitrile using smile code (CC#N) .I got the error: "Sorry, an error has been detected in your input data (file, smile or selected charge): 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 'CC#N' -r UNK -o 0 -c 0 > /tmp/errorServer.log Problem found in the file format. Please, check the input file. In case you are not able to find the error we suggests to use the SMILE code". Please suggest how to circumvent the problem.
#26
PranabDeb
opened
6 years ago
0
Under some condtions both a SMILES String and PDB File can be submited.
#25
mikemhenry
opened
6 years ago
0
Parameters for complexes
#24
MohammedUI
opened
6 years ago
0
OPLSAA parameters for complexses
#23
MohammedUI
closed
6 years ago
2
Unknown Error Generating Parameters for SO4 2-
#22
Nanundson3
closed
6 years ago
2
ligpargen error due to more than 200 atoms.
#21
Muneeb-Aliyarhussain
closed
6 years ago
1
when enter the smiles format for nitrate ion, i.e. [n+](=o)([o-])[o-], errors appeared!
#20
csu1505110121
closed
6 years ago
1
Fail to Generate OPLS Parameters
#19
sabaalikhani
closed
6 years ago
2
Just ONE residue allowed.
#18
kasonibare42
closed
6 years ago
7
Problem with Tannic acid
#17
pingwangzx
closed
6 years ago
5
OPLS-AA parameters complex molecules
#16
MohammedUI
closed
6 years ago
2
LigParGen support for Tinker
#15
leelasd
closed
6 years ago
2
Generation of 147 atom molecule fails for unknown reason
#14
JJchymist
closed
6 years ago
4
ligparfen failed
#13
zhouyu8791
closed
6 years ago
6
Seeking help to generate topology parameters for a complex
#12
AliAliAl
closed
6 years ago
2
Problem with parameters for fluorinated carbons/thiols
#11
ghost
opened
6 years ago
3
Parameters for highly charged molecules
#10
matteoaldeghi
opened
6 years ago
4
distorted phosphate group
#9
matteoaldeghi
opened
6 years ago
1
DPPC alkyl chain length
#8
Navya321
closed
6 years ago
3
Unknown error with some mol files
#7
matteoaldeghi
closed
6 years ago
3
Create BOSS2AMBER
#6
leelasd
closed
6 years ago
1
LAMMPS force field files from LigParGen server
#5
leelasd
closed
6 years ago
0
Tutorials tab on Results page of LigParGen
#4
leelasd
closed
7 years ago
1
Halogen Bonding Parameters with LigParGen Server
#3
leelasd
opened
7 years ago
0
Update the PDB format for LigParGen pdb files
#2
leelasd
closed
7 years ago
1
Issue of Linear Molecules: Cyano and Acetenyl Groups in molecules.
#1
leelasd
closed
7 years ago
1
Previous