Closed truatpasteurdotfr closed 3 years ago
The issue is for SASA calculation and it actually related to msms. Could you check if msms has been successfully installed? You can also follow the installation step I provide for msms as shown below:
Install msms
tar -xvzf msms_i86_64Linux2_2.6.1.tar.gz -C msms
cd msms
cp msms.x86_64Linux2.2.6.1 msms
In msms folder, there is a script pdb_to_xyzr. Change the line numfile = "./atmtypenumbers" to be numfile = "YourPATHofddeltaVinaXGB/DXGB/atmtypenumbers". atmtypenumbers file we used can be found in deltaVinaXGB/DXGB directory
Test pdb_to_xyzr
pdb_to_xyzr 1crn.pdb > 1crn.xyzr
If it doesn't work, try
./pdb_to_xyzr 1crn.pdb > 1crn.xyzr
If error (nawk: command not found) appears, change nawk to awk in pdb_to_xyzr (line 31)
Hi, the issue for me was the prebuilt executables from https://github.com/chengwang88/vina4dv/archive/master.zip cf https://gitlab.pasteur.fr/tru/deltaVinaXGB/-/commit/77d1dd822bc318e3bebf347c5a2b623f8e540641
I have rebuilt it for my old cpus and everything is now fine.
Best regards
Tru
docker image available at docker://registry-gitlab.pasteur.fr/tru/deltavinaxgb:Light