[gmx-users] Umbrella Sampling
jalemkul at vt.edu
Sun Nov 26 19:12:12 CET 2017
On 11/26/17 1:08 PM, Roja wrote:
> Would you please tell me what is the difference between using umbrella in 4.5.x version and 5.1.4 version?are they different in ACCURACY of sampling?
Probably. There have been thousands of bug fixes and features added
since 4.5.4, which was released 6 years ago. Refer to any and all of the
release notes in the 4.5.x, 4.6.x, 5.0.x, 5.1.x, and 2016.x series.
Again, the 4.5.x series is deprecated and officially unsupported.
> Sent from my iPhone
>> On Nov 26, 2017, at 21:14, Justin Lemkul <jalemkul at vt.edu> wrote:
>>> On 11/26/17 12:40 PM, rose rahmani wrote:
>>> what re pull_ncoords , pull_coord1_type , pull_coord1_groups (in V5.1.4) called in version 4.5.4?
>> Why use deprecated software? We don't officially support the 4.5.x series any more. Use the newest version. Some things don't have exact equivalents because the pull code was completely re-written a few years ago.
>> Justin A. Lemkul, Ph.D.
>> Assistant Professor
>> Virginia Tech Department of Biochemistry
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Justin A. Lemkul, Ph.D.
Virginia Tech Department of Biochemistry
303 Engel Hall
340 West Campus Dr.
Blacksburg, VA 24061
jalemkul at vt.edu | (540) 231-3129
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