[gmx-users] Installtion of gromacs-4.5.3

Hi... I am try to istalling gromacs -4.5.3 on AMD phenom II. I am following the installtions protocols, 1 St i have installed the fftw3.2.2, ./configure --enable-threads --enables-floats --enables-sse make make install then I am doing the "cmake". cd gromacs-4.5.3 mkdir exec cd exec cmake ../ A

Re: [gmx-users] carbohydrate parameters in ffG53a6

correct the charge, angle and dihedral values that you are collected from the PRODRG. Hope this will help you. Regards... Parichita...   Parichita Mazumder  Research Fellow C/O Dr. Chaitali Mukhopadhayay Department of Chemistry University of Calcutta 92,A P C Road Kolkata-79 India

[gmx-users] MD simulation of Alpha d-mannopyranosyl (1-6) alpha d-mannopyranose

Hi Somer, I want to simulate my Alpha d-mannopyranosyl (1-6) alpha d-mannopyranose explicitly using my NOE restrain. I am new to MD using GROMACS . Please,give some thought . Thanks in advance parichita Parichita Mazumder Junior Research

Re: [gmx-users] topology of Alpha d-mannopyranosyl (1-6) alpha d-mannopyranose

erk On 9/17/07, Mark Abraham wrote: > parichita parichita wrote: > > Hi again. > > Thank you for your help > > I found my MANA in the ffG53a5.rtp and i can prepare > > the .gro and .top file from pdb2gmx. > > Now , i am facing another problem after solvatio

Re: [gmx-users] topology of Alpha d-mannopyranosyl (1-6) alpha d-mannopyranose

romacs.org/index.php/Errors#Residue_.27XXX.27_not_found_in_residue_topology_database > > Tom > > --On Friday, September 14, 2007 14:13:55 +0100 > parichita parichita > <[EMAIL PROTECTED]> wrote: > > > Hi, > > > > I have facing some problem when c

[gmx-users] topology of Alpha d-mannopyranosyl (1-6) alpha d-mannopyranose

2H6 ADMA1B 5.131 -2.153 -8.466 1.00 0.00 H TER thanks in advance .. parichita... Parichita Mazumder Junior Research Fellow C/O Dr. Chaitali Mukhopadhayay Dep