subject:"\[gmx\-users\] How to calculate radial distribution functions when atoms in different amino acids are named similarly"

Re: [gmx-users] How to calculate radial distribution functions when atoms in different amino acids are named similarly

2016-08-26 Thread Justin Lemkul

On 8/26/16 9:37 AM, Apramita Chand wrote: Dear All, Following is a portion of my .top file showing the naming of atoms of two of my amino acids of my protein residue 22 TYR rtp TYR q +1.0 1 NL 22TYR N 1 0.12914.0067 ; qtot 0.129 2 H

[gmx-users] How to calculate radial distribution functions when atoms in different amino acids are named similarly

2016-08-26 Thread Apramita Chand

Dear All, Following is a portion of my .top file showing the naming of atoms of two of my amino acids of my protein residue 22 TYR rtp TYR q +1.0 1 NL 22TYR N 1 0.12914.0067 ; qtot 0.129 2 H 22TYR H1 1 0.248