I am new to computational calculations and it is very difficult to select a pc or laptop for quantum chemical calculation. It would be great if anyone just give me a list contains specified type of processor, motherboard, ram, gpu for good start with computational calculations?
Muniraj Vignesh
As a beginner in computational calculations, it's understandable that selecting the right hardware can be a daunting task. Here's a general recommendation for a PC or laptop configuration that should provide a good starting point for quantum chemical calculations:
Processor (CPU):
- Intel Core i7 or Ryzen 7 processor
- Recommended models: Intel Core i7-11700K or AMD Ryzen 7 5800X
Motherboard:
- Compatible with the chosen CPU
- Supports features like PCIe 4.0, USB 3.2, and SATA 6Gb/s
- Recommended motherboards: ASUS ROG Strix Z590-E Gaming WiFi or MSI MPG X570 Gaming Plus
RAM:
- 32GB DDR4 RAM
- Recommended speed: 3200 MHz or higher
GPU (Graphics Processing Unit):
- For quantum chemical calculations, a dedicated GPU is not as crucial as it is for other computational tasks, such as molecular dynamics simulations. However, a moderately powerful GPU can still be beneficial.
- Recommended GPU: NVIDIA GeForce RTX 3060 Ti or Radeon RX 6800 XT
Storage:
- 1TB or larger solid-state drive (SSD) for the operating system and software installation
- Additional hard disk drive (HDD) for data storage, if needed
Power Supply:
- 650-750 watts, 80+ Bronze or higher efficiency rating
- Recommended models: Corsair RMx Series or EVGA SuperNOVA G3
Cooling:
- High-quality CPU cooler, either a large air cooler or an all-in-one liquid cooler
- Adequate case airflow and fans for the overall system
Operating System:
- Windows 10 or 11 (64-bit)
- Alternatively, you can consider a Linux distribution like Ubuntu or CentOS, which are commonly used in computational chemistry.
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