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CHARMM-GUI Jump to new posts
Re: "BILDC called with a null IC table" Junbao 12/04/22 01:26 AM
Got it! Thank you!
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Parameter Set Discussion Jump to new posts
Re: Parameter and Topology Question - New NA Residues rmv 12/02/22 07:36 PM
NAMD != CHARMM, so you might get some useful feedback by using a different program

Since the fragments are all biomolecules well represented in the force fields, the best strategy is to use CCGenFF (or FFparam) just for the sugar-amino acid linkage using a simple model fragment, and use existing parameters for the most part. I probably would not use charmm-gui for this.

I guess you don't plan to publish the work or continue in the field, if a rough simulation is good enough.
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Molecular Dynamics Jump to new posts
Re: Extract entropy term Johan 11/22/22 12:58 PM
Thanks a lot smile
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Parameter Set Discussion Jump to new posts
Re: Force field understanding clarexiong 11/18/22 12:04 PM
Thanks, I will try it.
16 501 Read More
Energy terms, Constraints, Restraints, and Solvation Jump to new posts
Updated SCPIsm parameter file ca4930 11/15/22 06:45 PM
I'd like to quantify the attenuation of intramolecular repulsion due to solvent screening effects. I already have a trajectory (charmm36) and I'd like to activate SCPIsm and compute the energies of specific residues for select frames. Is there a more updated scpism parameter file (scpism.inp)? The one I found was in the charmm c35 test case directory (compatible with charmm22) and doesn't include parameters for aliphatic hydrocarbons.
0 61 Read More
Installation and Testing Jump to new posts
Re: Installation of ABPO in c48a1 Rajarshi Roy 11/15/22 01:59 PM
Thank you Josh and Rick for the patch file and valuable suggestions. Everything is working fine now.
Thank you very much for taking the time to help me on this matter.
10 300 Read More
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