Dear all
I have generated a structure.par file using ffTK toolkit of VMD. To use it
in gromacs I have generated the structure.top file using topoltool plugin
of vmd.
1. Now, how can i generate "itp" file to carry out, protein-ligand
simulation?
2. Will it be sufficient if I generate "gro" file
On 3/21/17 4:54 AM, RAHUL SURESH wrote:
how to generate charmm topology file for gromacs using charmm2gmx python
script?
I have generated the stream file using cgenff.parachem server.?
I wish to have a comprehensive answer
Use the CGenFF conversion script here:
how to generate charmm topology file for gromacs using charmm2gmx python
script?
I have generated the stream file using cgenff.parachem server.?
I wish to have a comprehensive answer
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On 3/20/17 7:13 AM, RAHUL SURESH wrote:
How to reduce param and charge penality while generating stream file?
Large penalties indicate poor similarity with existing groups in the force
field. In those cases, you have to manually reparametrize those groups using
the published CGenFF
How to reduce param and charge penality while generating stream file?
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*Regards,*
*Rahul Suresh*
*Research Scholar*
*Bharathiar University*
*Coimbatore*
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