- #1
chowdhry
- 3
- 0
Hi Everyone,
I am a PhD student working on different collector molecules used in flotation process (an important mineral separation process). One of the important part of my project will be to study the reactivity of different types of collectors towards some particular mineral(s) by using the DFT methods. However, this area is new to me, though I have made substantial progress through reading reference books and papers that have been published in the past.
Unfortunately, the field of computational chemistry is kind of new to our group and I am the only who will be working in this area. It is my job to decide on the software to be used. My work will essentially involve big collector molecules adsorbing on the mineral surfaces. Through my understanding I have narrowed down my search for suitable software tool on Gaussian09 and VASP, but I am unable to choose one. As both of these softwares are available commercially so I have to be careful.
Could someone please suggest which one would be better for my purpose of use. I am kind of inclined towards Gaussian, but when I went through the website I learned that it will be using atmost 2 GB of my computer memory (as I will be buying a single user license).
CAn someone please advise whether the single user license version will be very slow (assuming i ll be running on a decent comp - anyways in the website it is mentioned that even if i am using a high end computer the software can use only a maximum of 2 GB RAM)
I have i5 processor with 4GB RAM on my desktop.
Any help from you guys who are certainly far more experienced that me, regarding choosing the software and computer configuration related question for Guassian would be highly appreciated.
Thank you.
Best Regards.
Chowdhry
I am a PhD student working on different collector molecules used in flotation process (an important mineral separation process). One of the important part of my project will be to study the reactivity of different types of collectors towards some particular mineral(s) by using the DFT methods. However, this area is new to me, though I have made substantial progress through reading reference books and papers that have been published in the past.
Unfortunately, the field of computational chemistry is kind of new to our group and I am the only who will be working in this area. It is my job to decide on the software to be used. My work will essentially involve big collector molecules adsorbing on the mineral surfaces. Through my understanding I have narrowed down my search for suitable software tool on Gaussian09 and VASP, but I am unable to choose one. As both of these softwares are available commercially so I have to be careful.
Could someone please suggest which one would be better for my purpose of use. I am kind of inclined towards Gaussian, but when I went through the website I learned that it will be using atmost 2 GB of my computer memory (as I will be buying a single user license).
CAn someone please advise whether the single user license version will be very slow (assuming i ll be running on a decent comp - anyways in the website it is mentioned that even if i am using a high end computer the software can use only a maximum of 2 GB RAM)
I have i5 processor with 4GB RAM on my desktop.
Any help from you guys who are certainly far more experienced that me, regarding choosing the software and computer configuration related question for Guassian would be highly appreciated.
Thank you.
Best Regards.
Chowdhry