Re: [gmx-users] Charge groups in poly methyl methacrylic acid

Den 2018-06-06 kl. 05:01, skrev Debadutta Prusty: Hi everyone, I am new to gromacs and hence, this question might be naive. How does one go about assigning charge groups while creating new monomer topologies in .rtp files? What I gather from looking at similar posts is that the net charge of a c

Re: [gmx-users] Charge groups in poly methyl methacrylic acid

I would try to double-check with topology generators like http://erg.biophys.msu.ru/tpp/ on a short polymer chain (e.g. three links, termini passivated by H), or do a CHELPG calculation to look at the charge distribution within the central unit (OPLS and AMBER rely on CHELPG charges) to get an

[gmx-users] Charge groups in poly methyl methacrylic acid

Hi everyone, I am new to gromacs and hence, this question might be naive. How does one go about assigning charge groups while creating new monomer topologies in .rtp files? What I gather from looking at similar posts is that the net charge of a charge group should be an integer (zero for a neutral

Re: [gmx-users] charge groups

On 6/10/14, 12:58 AM, Negar Parvizi wrote: Dear Dr.Lemkul, Thank you very much for your reply. It was very helpful to me. I checked the force field .rtp files. Here I have two questions: 1-Checking the .rtp files of gromos force field, I saw that always one hydrogen of NH2 and also the O

[gmx-users] charge groups

Dear Dr.Lemkul, Thank you very much for your reply. It was very helpful to me. I checked the force field .rtp files. Here I have two questions: 1-Checking the .rtp files of gromos force field, I saw that always  one hydrogen of NH2 and also the OH group of COOH were not included in the charg

Re: [gmx-users] charge groups

Please keep the discussion on the mailing list. On 6/9/14, 3:02 AM, Negar Parvizi wrote: Dear Dr.Lemkul, Thank you very much for your reply. It was very helpful to me. I checked the force field .rtp files. Here I have two questions: 1-Checking the .rtp files of gromos force field, I saw that

Re: [gmx-users] charge groups

On 6/8/14, 2:34 PM, Negar Parvizi wrote: Dear Gromacs Users, Does anyone know, where can i find information about "Gromos96 building blocks for suitable chargegroupings"? Look in the force field .rtp files. -Justin -- == Justin A. Lemkul,

[gmx-users] charge groups

Dear Gromacs Users, Does anyone know, where can i find information about "Gromos96 building blocks for suitable chargegroupings"? Thanks in advance, N.P -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! *