Re: [gmx-users] .itp file of choline molecule

2014-12-08 Thread Justin Lemkul
On 12/8/14 9:01 AM, soumadwip ghosh wrote: Dear Justin, Thank you so much for your help. I saw the lipid_topper.str files you mentioned about. But I have some questions. Am I supposed to install CHARMM 36 in my source code with those tar.gz files and then modify the atomtypes?

Re: [gmx-users] .itp file of choline molecule

2014-12-08 Thread soumadwip ghosh
Dear Justin, Thank you so much for your help. I saw the lipid_topper.str files you mentioned about. But I have some questions. Am I supposed to install CHARMM 36 in my source code with those tar.gz files and then modify the atomtypes? Currently I am using CHARMM 27 force field and I

Re: [gmx-users] .itp file of choline molecule

2014-12-07 Thread Justin Lemkul
On 12/7/14 3:48 AM, soumadwip ghosh wrote: Dear users, I am studying the dynamics of a double stranded DNA in presence of choline counterion. I am using GROMACS 4.5.6 and CHARMM27 force field for MD simulations. Initially, I made the united atom PDB for Choline using ATB to

[gmx-users] .itp file of choline molecule

2014-12-07 Thread soumadwip ghosh
Dear users, I am studying the dynamics of a double stranded DNA in presence of choline counterion. I am using GROMACS 4.5.6 and CHARMM27 force field for MD simulations. Initially, I made the united atom PDB for Choline using ATB topology biliding software. Since the PDB was spec