DDGmichigan

Thanks so much Dan! Sent from Mail for Windows 10 ________________________________ From: Daniel R. Roe Sent: Wednesday, May 29, 2019 12:00:57 PM To: Amber-MD/cpptraj Cc: DDGmichigan; Author Subject: Re: [Amber-MD/cpptraj]...

@drroe : Even without the reorder cpptraj gets angry and spits out segfault! I am perplexed why is it giving seg faults when I try to use SPAM analysis!

@swails Thanks for all your help and suggestions, Thanks to @drroe also for actually trying to help me out on this project. Well, I have just published this paper in...

@swails I do not understand what peakcut should be optimum for my volmap command to generate peak locations as I have approx 450 ACN molecules in 5000 TIP3P waters and...

also I am looking for peak locations of my ACN probe and not water peaks.

@EricChen521 Does GIST work only for water models or has it been implemented on organic solvents as well? I would be interested to learn if its made to tackle co-solvent...

Hi Dan, For estimating the free energies for acetonitrile solvent instead of water, I have to calculate dgbulk and dhbulk for acetonitrile molecules, SO I need to simulate a pure...