From 9d47aa64a09a68fadab14691eb5f5241d538d1b7 Mon Sep 17 00:00:00 2001
From: JohannesKarwou <72743318+JohannesKarwou@users.noreply.github.com>
Date: Fri, 9 Sep 2022 09:23:07 +0200
Subject: [PATCH] change paths in perform_correction

---
 transformato/bin/perform_correction.py | 10 +++++-----
 1 file changed, 5 insertions(+), 5 deletions(-)

diff --git a/transformato/bin/perform_correction.py b/transformato/bin/perform_correction.py
index b25b4a16..1888b0ca 100644
--- a/transformato/bin/perform_correction.py
+++ b/transformato/bin/perform_correction.py
@@ -20,8 +20,8 @@
 
 for env in ["waterbox", "vacuum"]:
 
-    parameter_base = f"/site/raid3/johannes/free_solv_test/data"
-    # load the charmm specific files (psf, pdb, rtf, crd files)
+
+    # load the charmm specific files (psf, rtf, crd files)
     psf_file = f"../{system_name}/intst1/lig_in_{env}.psf"
     psf = CharmmPsfFile(psf_file)
     pdb = PDBFile(f"../{system_name}/intst1/lig_in_{env}.pdb")
@@ -31,10 +31,10 @@
     parms = ()
     file = f"../{system_name}/intst1/{tlc.lower()}"
     if os.path.isfile(f"{file}.str"):
-        parms += (f"{file.lower()}.str",)
+        parms += (f"{file}.str",)
     else:
-        parms += (f"{file.lower()}_g.rtf",)
-        parms += (f"{file.lower()}.prm",)
+        parms += (f"{file}_g.rtf",)
+        parms += (f"{file}.prm",)
 
     parms += (f"../toppar/top_all36_cgenff.rtf",)
     parms += (f"../toppar/par_all36_cgenff.prm",)