[gmx-users] Umbrella Sampling

[Justin Lemkul]

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.

-Justin

> 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:
>>> Hello;
>>>
>>> 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
>>
>> -- 
>> ==================================================
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>> Justin A. Lemkul, Ph.D.
>> Assistant Professor
>> Virginia Tech Department of Biochemistry
>>
>> 303 Engel Hall
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>> jalemkul at vt.edu | (540) 231-3129
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-- 
==================================================

Justin A. Lemkul, Ph.D.
Assistant Professor
Virginia Tech Department of Biochemistry

303 Engel Hall
340 West Campus Dr.
Blacksburg, VA 24061

jalemkul at vt.edu | (540) 231-3129
http://www.biochem.vt.edu/people/faculty/JustinLemkul.html

==================================================