Re: [gmx-users] g_covar to calculate correlation of motion

Thanks a lot Sir. On Mon, Feb 21, 2011 at 15:26, Tsjerk Wassenaar wrote: > Hi Bipin, > > The file residuetypes.dat is quite different from aminoacids.dat. You > can paste the following into that file (first line is number of > entries, followed by so many residue names): > > 49 > ABU > ACE > AIB

Re: [gmx-users] g_covar to calculate correlation of motion

Hi Bipin, The file residuetypes.dat is quite different from aminoacids.dat. You can paste the following into that file (first line is number of entries, followed by so many residue names): 49 ABU ACE AIB ALA ARG ARGN ASN ASN1 ASP ASP1 ASPH CYS CYS1 CYS2 CYSH DALA GLN GLU GLUH GLY HIS HIS1 HI

Re: [gmx-users] g_covar to calculate correlation of motion

Hi, Thanks for your suggestion. While running the g_covar it is showing the error that aminoacids.dat is not found, so i have copied the residuetypes.dat(which i seems the new modified name for aminoacids.dat in current GROMACS version), then it prompts to choose the group for least square fit, whi

Re: [gmx-users] g_covar to calculate correlation of motion

Hi Bipin, Try using a .gro or .pdb file as reference structure (-s). Only .tpr files are version specific. Cheers, Tsjerk On Feb 21, 2011 8:05 AM, "bipin singh" wrote: Dear GMX users, I want to calculate the correlated motion between atoms during the md simulation for that purpose I am using