Re: [gmx-users] Converting top or tpr to psf

On 1/11/18 10:24 AM, jamesmkrie...@gmail.com wrote: Thanks Justin. It’s two protein chains, water and NaCl but there are virtual sites and CMAP (charmm27 ff). I generated the full topology with grompp so yes please could I try your script. Would CHARMM-GUI or VMD be able to generate the

Re: [gmx-users] Converting top or tpr to psf

Thanks Justin. It’s two protein chains, water and NaCl but there are virtual sites and CMAP (charmm27 ff). I generated the full topology with grompp so yes please could I try your script. Would CHARMM-GUI or VMD be able to generate the CMAP? Best wishes James > On Jan 11, 2018, at 8:08 AM,

Re: [gmx-users] Converting top or tpr to psf

On 1/10/18 9:47 PM, jamesmkrie...@gmail.com wrote: Hi, Does anyone have any experience with creating a psf file from a gromacs topology? I have a collaborator who uses NAMD and they are going to analyse some of my gromacs simulations together with some of their simulations but need psf

[gmx-users] Converting top or tpr to psf

Hi, Does anyone have any experience with creating a psf file from a gromacs topology? I have a collaborator who uses NAMD and they are going to analyse some of my gromacs simulations together with some of their simulations but need psf files to do that. Many thanks and best wishes James --