Hello AmberMDmen and women,
I have two different questions:
1) I have a few mdcrd files that I copied via sftp program that offers the option to "continue" or "append" files that have been previously downloaded. I think that this process corrupted a some of my files. They are still the right size but I can only read 86 frames out of 2500 or 1400 out of 2500. I no "original" for these files (yeah, entirely my fault). Is there anything I can attempt to recover them?
2) We are thinking about running some simulations with N-Acetylglucosamine 6-phosphate. The N-Acetylglucosamine can be easily build via Leap/Glycam but I am not sure about the phosphate. Due to the modular nature of the AMBERFF (and GAFF and GLYCAM) I wonder what would be the best approach to create the N-Acetylglucosamine 6-phosphate residue. Mostly, would it be necesary to parametrize N-Acetylglucosamine 6-phosphate via RED? Anybody has any experience with this type of sugars?
On a side note, in my group we are running AMBER on three GTX Titans. They have been humming along perfectly since the 325.15 driver update.
Best regards.
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Received on Sun Aug 18 2013 - 21:00:02 PDT
