Re: [gmx-users] using enegygrps

Hi Dr.Lemkul Thank you very much for your answer, it was very great help for me Thank you Regards Azadeh -- This email was Anti Virus checked by Security Gateway. -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List befor

Re: [gmx-users] using enegygrps

On 2/15/18 4:17 AM, kordza...@aut.ac.ir wrote: Hi Dr.Lemkul you said, the breaking molecule occured because of period boudary condition, isn't it a problem? because before your answer I thought I must select bigger box in order to the breaking won't occur. but now I understand the beaking i

Re: [gmx-users] using enegygrps

On 2/14/18 11:16 PM, kordza...@aut.ac.ir wrote: Hi Dr.Lemkul Thank you very much for your answer and your time I 'm using Gromos 54a7 force field, How can I find my force field is parametrized in such a way that the nonbonded energy decomposition has some physical meaning? In your case,

Re: [gmx-users] using enegygrps

Hi Dr.Lemkul you said, the breaking molecule occured because of period boudary condition, isn't it a problem? because before your answer I thought I must select bigger box in order to the breaking won't occur. but now I understand the beaking isn't a problem. I have another question, what is d

Re: [gmx-users] using enegygrps

Hi Dr.Lemkul Thank you very much for your answer and your time I 'm using Gromos 54a7 force field, How can I find my force field is parametrized in such a way that the nonbonded energy decomposition has some physical meaning? Thank you Regards Azadeh -- This email was Anti Virus checked b

Re: [gmx-users] using enegygrps

On 2/14/18 1:15 PM, kordza...@aut.ac.ir wrote: Hi all I want to investigate interaction drug and bilayer for more detailed investigation I want to use energygrps for functional group of drug to find out which part of drug has more interaction. is energygrps good tool? If the force field y

[gmx-users] using enegygrps

Hi all I want to investigate interaction drug and bilayer for more detailed investigation I want to use energygrps for functional group of drug to find out which part of drug has more interaction. is energygrps good tool? Thank you very much Regards Azadeh -- This email was Anti Virus chec