From: GIUSEPPE LEONARDO LICARI (peppe.licari_at_hotmail.it)
Date: Thu Jun 11 2020 - 08:58:22 CDT
You can use the Force Field ToolKit (FFTK) plugin in VMD to parametrize and refine parameters of molecules. Now the plugin can use both Gaussian and ORCA input/output files. Check it out to see if it can help with your issue. You may want to go over the FFTK tutorial to get to know the plugin and then use it for your case.
I hope this help.
From: <owner-namd-l_at_ks.uiuc.edu> on behalf of Peter Mawanga <peter.mawanga.lagos_at_gmail.com>
Reply-To: "namd-l_at_ks.uiuc.edu" <namd-l_at_ks.uiuc.edu>, Peter Mawanga <peter.mawanga.lagos_at_gmail.com>
Date: Thursday, June 11, 2020 at 13:38
To: NAMD list <namd-l_at_ks.uiuc.edu>
Subject: namd-l: Transforming ORCA data to CHARMM format
I have parameterized some ligands with ORCA and have obtained the optimized geometries and single-point energies.
However, I have not been able to figure out how to transform these coordinates and energies into topology and parameter files required for the NAMD simulations.
Therefore, it would be beneficial if someone could direct me to any script or software that can help me with this issue.
-- Cheers Peter
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