subject:"\[gmx\-users\] lactam bridge problems"

Re: [gmx-users] lactam bridge problems

2011-02-01 Thread Jerez Te

Justin, thanks a lot. I got the pdb2gmx to work now by changing the .hdb. I hope the simulation will be smooth sailing as well. Thanks, Jerez --- On Tue, 2/1/11, Justin A. Lemkul wrote: From: Justin A. Lemkul Subject: Re: [gmx-users] lactam bridge problems To: "Discussion list for GR

Re: [gmx-users] lactam bridge problems

2011-02-01 Thread Justin A. Lemkul

Jerez Te wrote: I want to create a peptide bond between glu and lys using Gromacs 4.5.3. One option that I have is to modify the topology file (bonds, angles, etc.) but I also want to do a number of these lactam bridges so it is a pain to make the bonds, delete the atoms in glu

[gmx-users] lactam bridge problems

2011-02-01 Thread Jerez Te

I want to create a peptide bond between glu and lys using Gromacs 4.5.3. One option that I have is to modify the topology file (bonds, angles, etc.) but I also want to do a number of these lactam bridges so it is a pain to make the bonds, delete the atoms in glu and lys that are not needed and