minimization.
Regards,
Yun
Date: Tue, 13 Sep 2011 12:03:10 +0100
From: Alan alanwil...@gmail.com
Subject: Re: [gmx-users] Re: amb2gmx.pl to convert GLYCAM topology
To: Discussion list for GROMACS users gmx-users@gromacs.org
Message-ID:
caeznbznq98pbhjdr1smpogdtz_pgfqsk40izlfpq7-nizyw
: amb2gmx.pl to convert GLYCAM topology
To: Discussion list for GROMACS users gmx-users@gromacs.org
Message-ID:
caeznbznq98pbhjdr1smpogdtz_pgfqsk40izlfpq7-nizyw...@mail.gmail.com
Content-Type: text/plain; charset=utf-8
Hi Yun,
Have you read http://ambermd.org/formats.html?
In particular
Hi Yun,
Have you read http://ambermd.org/formats.html?
In particular, this note:
NOTE: *the atom numbers in the following arrays that describe bonds, angles,
and dihedrals are coordinate array indexes for runtime speed. The true atom
number equals the absolute value of the number divided by
Hi all,
I am not a CS person, but I did find something in acpype.py as
.
if phase in [0, 180]:
properDihedralsGmx45.append([item[0].atoms, phaseRaw,
kPhi, period])
if not self.gmx45:
if kPhi 0: V[period]
On 13/09/2011 6:21 AM, Yun Shi wrote:
Hi all,
I am not a CS person, but I did find something in acpype.py as
.
if phase in [0, 180]:
properDihedralsGmx45.append([item[0].atoms,
phaseRaw, kPhi, period])
if not self.gmx45:
Hi Alan,
I am not sure if my acpype version is not updated. But I did try, and it
behaved the same as amb2gmx.pl for dihedrals.
Yun
Or why not trying acpype?
Cheers,
Alan
On 9 September 2011 07:37, Mark Abraham mark.abra...@anu.edu.au wrote:
On 9/09/2011 4:21 PM, Yun Shi wrote:
Hi all,
6 matches
Mail list logo
