Fwd: [gmx-users] How to build 1-4 pairs tables for -tablep in mdrun?

rs On 7/05/2012 5:50 AM, Marcelo Lopez wrote: > > For sure, this wouldn't happened if the information to run all the > Gromacs features were clearly explained in the place where should be: > the manual. Life would be good if everything was perfect, but when you're re

Re: [gmx-users] How to build 1-4 pairs tables for -tablep in mdrun?

2/5/5 Mark Abraham : > On 5/05/2012 11:39 PM, Marcelo Lopez wrote: >> >> Hi, all, I'm still confused about how to set up 1-4 interaction tables >> for tabulated non-bonding potentials when using the -tablep option in >> mdrun. >> The specific question is: >&

[gmx-users] How to build 1-4 pairs tables for -tablep in mdrun?

Hi, all, I'm still confused about how to set up 1-4 interaction tables for tabulated non-bonding potentials when using the -tablep option in mdrun. The specific question is: How must I specify the 1-4 interaction in those tables? How many columns and with what? My primary goal is to set all the 1-

[gmx-users] How to construct 1-4 interaction tables for -tablep in mdrun?

Hi, all, I'm still confused about how to set up 1-4 interaction tables for tabulated non-bonding potentials when using the -tablep option in mdrun. The specific question is: How must I specify the 1-4 interaction in those tables? How many columns? What to put in these columns? My primary goal is t

[gmx-users] Question about tabulated potentials

Hi all, I want to be sure to understand what I'm doing with tabulated potentials. I'm using tabulated bonds, angles, dihedrals and non-bnding potentials. 1) If I don't specify 1-4 interactions (nrexcl = 3 and gen-pairs = no), they're all zero for the 1-4 atoms involved in tabulated dihedrals? Tha

Re: [gmx-users] How to use -tablep mdrun option?

tials and the energy grows to "Inf". Thanks. Marcelo Lopez El día 27 de abril de 2012 10:38, Mark Abraham escribió: > On 27/04/2012 11:07 PM, Marcelo Lopez wrote: >> >> Hi all, >> >> I'm trying to run a coarse grained system with tabulated non-bonding &

[gmx-users] How to use -tablep mdrun option?

ny help will be highly appreciated. Marcelo Lopez. -- 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! Please don't post (un)subscribe requests to th

[gmx-users] Need help with tabulated non-bonding potential tablep file

I get no answer so I insist... ¿Do my questions gets in to the email list? Hi all: I'm trying to run a coarse grained system with 3 different kind of particles, lets call them "A", "B" and "C", and the interactions between them are set by means of 3 tabulated potentials (not LJ, totally customized

[gmx-users] Tabulated non-bonding potential tablep file problem

I get no answer so I insist... ¿Do my questions gets in to the email list? Hi all again: I'm trying to run a coarse grained system with 3 different kind of particles, lets call them "A", "B" and "C", and the interactions between them are set by means of 3 tabulated potentials (not LJ, totally cus

[gmx-users] Tabulated non-bonding potential tablep file problem

Hi all again: I'm trying to run a coarse grained system with 3 different kind of particles, lets call them "A", "B" and "C", and the interactions between them are set by means of 3 tabulated potentials (not LJ, totally customized ones). I want to introduce 1-4 interactions with the -tablep optional

[gmx-users] Need help with tabulated non-bonding potential tablep file

Hi all: I'm trying to run a coarse grained system with 3 different kind of particles, lets call them "A", "B" and "C", and the interactions between them are set by means of 3 tabulated potentials (not LJ, totally customized ones). I want to introduce 1-4 interactions with the -tablep optional argum

[gmx-users] Need help with pabulated non-bonding potential tablep file

Hi all: I'm trying to run a coarse grained system with 3 different kind of particles, lets call them "A", "B" and "C", and the interactions between them are set by means of 3 tabulated potentials (not LJ, totally customized ones). I want to introduce 1-4 interactions with the -tablep optional argum