[gmx-users] (no subject)

Dear Gromacs users, I want to study the thermostability of a protein using MD simulations. I will be thankful if someone could guide me to do this job. Regards Harpreet Singh -- gmx-users mailing listgmx-users@gromacs.org http://lists.gromacs.org

[gmx-users] regarding grompp using constraints

am using constraints = h-angles or all-angles the program is taking too much of time. All the other constraint parameters are default.(running for more than 30 hours). Can any one suggest me that what may be the problem. Regards Harpreet Singh

[gmx-users] problem in g_confrms

x_confrms.c, line: 467 Fatal error: You selected groups with differen number of atoms. ---" While in the manual it is mentioned that we can use PDB files with different atoms. Kindly help me

RE: [gmx-users] Using h-angles taking to much time

ngles taking to much time > > harpreet singh wrote: > > > > Dear Sir, > > > > I am running Molecular dynamics simulation. Using other constraints the > > program is running very fast but if I am using constraints = h-angles > > or all-angles the

[gmx-users] Using h-angles taking to much time

Dear Sir, I am running Molecular dynamics simulation. Using other constraints the program is running very fast but if I am using constraints = h-angles or all-angles the program is taking too much of time (running since last 12 hours). Kindly suggest me that is it the normal behavior of the pr

[gmx-users] regarding g_energy

I am using the g_energy command as follows:1) g_energy -f ener.edr -o output.xvg2) Enter3) 12 04) EnterAfter this the program is doing nothing and only the cursor seems to blink even for hours.Kindly Guide meRegardsHarpreet Singh _

Re: [gmx-users] invalid order of directive moleule type

02 +0100 if i were you, i would rather adapt my pdb file to an existing forcefield as ffgmx, than trying to generate a new forcefield that fits to your pdb with prodrug. the first option seems much easier to me. what i mean is, if you change the names of you FAD atoms to the ones you see in the

[gmx-users] invalid order of directive moleule type

, VERSION 3.3.1 Source code file: topio.c, line: 388 Fatal error: Invalid order for directive moleculetype, file ""fad92.top"", line 15 --- "Oh, There Goes Gravity" (Eminem) Kindly guide me to solve this problem. Tha