[gmx-users] space dependent electric field

Dear all, I want to apply a space but not time dependent electric field to my system. I reviewed the source code of the electric field but it only has constant and time dependent EF (pulsed EF). Can anyone help me find out how I can change the source code to have space dependent EF without

Re: [gmx-users] charge correction in prodrg

On 7/28/19 11:13 AM, Andrew Bostick wrote: Dear Justin, Thanks for your answer. Does ATB need no correction? You should never view any server as a black box that would never require modification, but ATB is substantially more reliable than PRODRG. I have seen many ATB topologies that

[gmx-users] charge correction in prodrg

Dear Justin, Thanks for your answer. Does ATB need no correction? Best, Andrew -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For

Re: [gmx-users] charge correction in prodrg

On 7/28/19 10:26 AM, Andrew Bostick wrote: Dear gromacs users, I want to do MD simulation of some protein-ligand complexes. For ligand molecules, I used prodrg server. How to do charge correction in prodrg results. Please guide me about that. Use ATB instead. -Justin --

Re: [gmx-users] Gromos force field with Tip5p water model

On 7/27/19 11:08 PM, KRISHNA PRASAD GHANTA wrote: Yes I hope so. Add your tip5p water model in gromos format in gromos-xx.ff file and include in topology file. While it is possible to technically and syntactically add TIP5P to the GROMOS force field of choice, one should question why it's

[gmx-users] charge correction in prodrg

Dear gromacs users, I want to do MD simulation of some protein-ligand complexes. For ligand molecules, I used prodrg server. How to do charge correction in prodrg results. Please guide me about that. Best, Andrew -- Gromacs Users mailing list * Please search the archive at

Re: [gmx-users] Simulated tempering using GROMACS software package (protein+membrane)

Hi Pratiti, There could be several reasons for your temperatures not moving. Assuming that that your mdp options are set up correctly, your weights may be the problem. If they are very far off from optimal, the Monte Carlo may never accept a proposed move. The md.log file should provide