Hello!

I have an installation of DS 3.1 and I am doing MD in explicit solvent. My system configuration is a dual processor (Intel Xeon X5647 @ 2.94 GHz) with 48GB RAM, and Windows 7 Professional 64 bit.

When I try to run the Standard Dynamics Cascade, and then a longer Production Dynamics run on one protein (~400 aa, ~10 000 water molecules), it works fine.

However, on a slightly different protein (also about ~400aa, but requiring 15 000 water molecules), I consistently get Memory Access Violation errors during the Standard Dynamics Cascade.

What can I do about this? I am wondering if 400aa + 10 000 water molecules is very near the actual limit that my current hardware setup can simulate. Can I solve the problem by adding more memory to the system? Are there any other adjustable factors that can limit the size of the system I need to simulate?

Best regards,

Alex