On 7/4/13 3:16 PM, Sainitin Donakonda wrote:
Hi Justin,
Thanks for reply.
using pdbgmx i generated charmm27 force field for protein
I prepared ligand topologies using swissparam online tool for all 5
ligands. But it worked for 4 and 5th one is creating problem at energy
minimization step.
Hi Justin,
Thanks for reply.
using pdbgmx i generated charmm27 force field for protein
I prepared ligand topologies using swissparam online tool for all 5
ligands. But it worked for 4 and 5th one is creating problem at energy
minimization step.
Thanks
-sainitin
On Thu, Jul 4, 2013 at 9:02 PM,
On 7/4/13 3:00 PM, Sainitin Donakonda wrote:
Hi all,
I have set of 5 different drugs which are complexed with same protein
(homology model). So i wanted to run MD simulation using gromacs. I
followed one procedure as follows
1) I took homology model and minimized it
2) Then followed general p
Hi all,
I have set of 5 different drugs which are complexed with same protein
(homology model). So i wanted to run MD simulation using gromacs. I
followed one procedure as follows
1) I took homology model and minimized it
2) Then followed general procedure of simulation in gromacs.
4 drugs with
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