[gmx-users] Atoms get frozen with "Nose Hoover thermostat with Parrinello-Rahman barostat" for a system of an ion of charge +2 in flexible water molecules

se let me know if someone needs any additional information to solve this issue. Thanks, Surya Prakash Tiwari -- gmx-users mailing listgmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posti

Re: [gmx-users] Simulation of a charged system

mance and transferability. The Journal of chemical physics, 127(6), 064509. doi:10.1063/1.2771550 Thanks. Regards, Surya Prakash Tiwari On Tue, Dec 6, 2011 at 23:15, Mark Abraham wrote: > On 7/12/2011 11:31 AM, Surya Prakash Tiwari wrote: >> >> Dear Gromacs users, >> >> I

Re: [gmx-users] itp file for D2O

Surya Prakash Tiwari On Tue, Dec 6, 2011 at 20:34, Justin A. Lemkul wrote: > > > Surya Prakash Tiwari wrote: >> >> Hi, >> >> I think you simply use #include "spce.itp" in your topology file. >> Please see http://www.gromacs.org/Documentation/Inc

Re: [gmx-users] itp file for D2O

Hi, I think you simply use #include "spce.itp" in your topology file. Please see http://www.gromacs.org/Documentation/Include_File_Mechanism Thanks. Surya Prakash Tiwari On Tue, Dec 6, 2011 at 19:53, cuong nguyen wrote: > Dear GROMACS users, > > I usually use spce.itp fil

[gmx-users] Simulation of a charged system

nteraction with its periodic images. Thanks in advance. Regards, Surya Prakash Tiwari -- gmx-users mailing listgmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! Pl