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for generating and inputting .lib files in autosolvate
I propose
use .lib instead of .off extension (these are same extensions)
when creating a lib file.
use molecule name + .lib instead of residue name + lib
unlike the following example in Setup_solvated_MD_Amber.docx
source leaprc.protein.ff14SB
source leaprc.gaff
loadamberparams solute.frcmod
LIG = loadmol2 solute.mol2
check LIG
set LIG head LIG.1.C
set LIG tail LIG.1.O1
saveoff LIG lig.lib
quit
reason:
It is easy for autosovlate Molecule class and SolventBox class to find the corresponding document.
(for detail. check update(self) class method in both of them)
The text was updated successfully, but these errors were encountered:
for generating and inputting .lib files in autosolvate
I propose
use molecule name + .lib instead of residue name + lib
unlike the following example in Setup_solvated_MD_Amber.docx
source leaprc.protein.ff14SB
source leaprc.gaff
loadamberparams solute.frcmod
LIG = loadmol2 solute.mol2
check LIG
set LIG head LIG.1.C
set LIG tail LIG.1.O1
saveoff LIG lig.lib
quit
reason:
It is easy for autosovlate Molecule class and SolventBox class to find the corresponding document.
(for detail. check update(self) class method in both of them)
The text was updated successfully, but these errors were encountered: