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corrected some docs
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jewettaij committed Dec 5, 2024
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Expand Up @@ -58,41 +58,11 @@ and combined with (bonded to) other molecules, as demonstrated in the


## *WARNING: THIS SOFTWARE DOES NOT WORK WITH MULTIPLE CHAINS*
This software does not work with MOL2 files
containing multiple "chains".
This software does not work with MOL2 files containing multiple "chains".
*("Chains" are optional features located in the
[SUBSTRUCTURE section of some MOL2 files](http://chemyang.ccnu.edu.cn/ccb/server/AIMMS/mol2.pdf).)*
As a workaround, if your MOL2 file contains multiple chains,
split it into multiple MOL2 files (one per chain).
Then convert each file separately.
Afterwards, if you want to define a large molecular complex
(such as a protein with quaternary structure),
you can use moltemplate to define a large molecule composed of
multiple chain subunits. For example, suppose we have a .mol2 file containing
two chains. If we split that file into two files ("chainA.mol2", "chainB.mol2"),
we can create two .lt files, one for each chain:
```
mol22lt.py --in chainA.mol2 --out chainA.lt --name ChainA --ff GAFF2 --ff-file "gaff2.lt
mol22lt.py --in chainB.mol2 --out chainB.lt --name ChainB --ff GAFF2 --ff-file "gaff2.lt
```
Then we can then can manually create a new .lt file
(eg. "protein_with_2_chains.lt")
defining a molecular complex containing two chains:
```
import "chainA.lt" # Defines "ChainA"
import "chainB.lt" # Defines "ChainB"
ProteinWith2Chains {
a = ChainA
b = ChainB
}
```
And then (in our "system.lt" file) we can instantiate that
complex this way (for example):
```
protein1 = new ProteinWith2Chains
```
(-Andrew 2024-12-06)

However there is a manual workaround.
([See below](#working-with-multiple-chains).)


## Details
Expand Down Expand Up @@ -299,6 +269,39 @@ Make sure they remain uniquely named, even after changing capitalization.)*



## Working with multiple chains

As a workaround, if your MOL2 file contains multiple chains,
split it into multiple MOL2 files (one per chain).
Then convert each file separately.
Afterwards, if you want to define a large molecular complex
(such as a protein with quaternary structure),
you can use moltemplate to define a large molecule composed of
multiple chain subunits. For example, suppose we have a .mol2 file containing
two chains. If we split that file into two files ("chainA.mol2", "chainB.mol2"),
we can create two .lt files, one for each chain:
```
mol22lt.py --in chainA.mol2 --out chainA.lt --name ChainA --ff GAFF2 --ff-file "gaff2.lt
mol22lt.py --in chainB.mol2 --out chainB.lt --name ChainB --ff GAFF2 --ff-file "gaff2.lt
```
Then we can then can manually create a new .lt file
(eg. "protein_with_2_chains.lt")
defining a molecular complex containing two chains:
```
import "chainA.lt" # Defines "ChainA"
import "chainB.lt" # Defines "ChainB"
ProteinWith2Chains {
a = ChainA
b = ChainB
}
```
And then (in our "system.lt" file) we can instantiate that
complex this way (for example):
```
protein1 = new ProteinWith2Chains
```


## Python API

It is possible to access the functionality of *mol22lt.py* from
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