From owner-chemistry@ccl.net Sat Apr 30 06:32:00 2016 From: "Alcides Sim o alsimao++gmail.com" To: CCL Subject: CCL:G: GAUSSIAN 09 + JANPA Message-Id: <-52158-160430063035-20563-ZZUaOR/37qPlcRLMojZ5sg#server.ccl.net> X-Original-From: "Alcides Sim o" Date: Sat, 30 Apr 2016 06:30:34 -0400 Sent to CCL by: "Alcides Sim o" [alsimao*o*gmail.com] Hello, dear fellow chemists! I wish to carry out some NBO calculations using JANPA (http://janpa.sourceforge.net/), an open-source implementation of the NBO theory. Unfortunately, documentation is somewhat scarce, and I was wondering if any of you have worked with JANPA using Gaussian outputs, and if you could provide some guidance on the howto's and special cares on preparating the Gaussian input in a JANPA-compatible format. A very nice weekend from a sunny Portugal! Alcides Simo, AMRSC From owner-chemistry@ccl.net Sat Apr 30 09:43:01 2016 From: "Igors Mihailovs igors.mihailovs0[]gmail.com" To: CCL Subject: CCL:G: Second order Hyperpolarizability Message-Id: <-52159-160430093201-7190-dUrFERp/aEfNhmUYT4fk1g~~server.ccl.net> X-Original-From: Igors Mihailovs Content-Type: multipart/alternative; boundary=94eb2c086fca881aef0531b3c852 Date: Sat, 30 Apr 2016 16:31:37 +0300 MIME-Version: 1.0 Sent to CCL by: Igors Mihailovs [igors.mihailovs0++gmail.com] --94eb2c086fca881aef0531b3c852 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Dear Reeta, There was some time ago discussion about whether hexadecapole moment corresponds to second hyperpolarizability. Personally I am not physicist by education, but what I know is that we usually use =CE=B1, =CE=B2,=CE=B3 and= so on from Taylor series of DIPOLAR electric field, namely =CE=BC_(i, total) =3D =CE= =BC_(i,0) + =CE=B1_ij=C2=B7E_j + =CE=A3 =CE=B2_ijk=C2=B7E_j=C2=B7E_k + =CE=A3 =CE=B3_ij= kl=C2=B7E_j=C2=B7E_k=C2=B7E_l + =E2=80=A6 Returning to Your question itself, Gaussian prints out three different =CE= =B3 tensors, static one (15 unique components), that for dc Kerr effect (36 unique components) and for EFISHG (52 unique components). These numbers follow from field symmetry: in the first case, all frequencies are zeros, so one can cycle by all indices ijkl; e.g., =CE=B3_xxyz =3D =CE=B3_xxzy =3D= =CE=B3_xyzx =3D =CE=B3_xyxz =3D =CE=B3_xzyx =3D =CE=B3_xzxy =3D =CE=B3_yxxz =3D =CE=B3_zxxy= . In the second case, only two last frequencies are 0, whereas first two differ only by sign (direction). Therefore, you can swap ij and you can swap kl, but not anything involving both these groups. For example, =CE=B3_xzyz =3D =CE=B3_zxyz =3D =CE=B3_zxzy= =3D =CE=B3_xzzy. For EFISH, only j and k are switchable, so =CE=B3_yyzz =3D =CE=B3_yzyz, but =CE= =B3_zxxz has no pair. In the most general case, there are 3^4 =3D 81 tensor component (of course). Gaussian initially prints all that stuff for input orientation, and then for dipole orientation (molecule is rotated so that the dipole moment lies on z axis). In the beginning of each output, there is printed isotropic parallel component =CE=B3_|| =3D 1/15 * =CE=A3 (=CE=B3_iijj + =CE=B3_ijji += =CE=B3_ijij). This is one usually discussed in publications of NLO topic. That is what I have dug out up to now, and I am actually also looking for some deeper analysis of Gaussian second hyperpolarizability output... With best wishes, Igors Mihailovs (engineer / PhD student) Institute of Solid State Physics University of Latvia --94eb2c086fca881aef0531b3c852 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Dear Reeta,

There was some t= ime ago discussion about whether hexadecapole moment corresponds to second = hyperpolarizability. Personally I am not physicist by education, but what I= know is that we usually use =CE=B1, =CE=B2,=CE=B3 and so on from Taylor se= ries of DIPOLAR electric field, namely =CE=BC_(i, total) =3D =CE=BC_(i,0) += =CE=B1_ij=C2=B7E_j + =CE=A3 =CE=B2_ijk=C2=B7E_j=C2=B7E_k + =CE=A3 =CE=B3_i= jkl=C2=B7E_j=C2=B7E_k=C2=B7E_l + =E2=80=A6

Returni= ng to Your question itself, Gaussian prints out three different =CE=B3 tens= ors, static one (15 unique components), that for dc Kerr effect (36 unique = components) and for EFISHG (52 unique components). These numbers follow fro= m field symmetry: in the first case, all frequencies are zeros, so one can = cycle by all indices ijkl; e.g., =CE=B3_xxyz =3D =CE=B3_xxzy =3D =CE=B3_xyz= x =3D =CE=B3_xyxz =3D =CE=B3_xzyx =3D =CE=B3_xzxy =3D =CE=B3_yxxz =3D =CE= =B3_zxxy. In the second case, only two last frequencies are 0, whereas firs= t two differ only by sign (direction). Therefore, you can swap ij and you c= an swap kl, but not anything involving both these groups. For example, =CE= =B3_xzyz =3D =CE=B3_zxyz =3D =CE=B3_zxzy =3D =CE=B3_xzzy. For EFISH, only j= and k are switchable, so =CE=B3_yyzz =3D =CE=B3_yzyz, but =CE=B3_zxxz has = no pair. In the most general case, there are 3^4 =3D 81 tensor component (o= f course).
Gaussian initially prints all that stuff for input ori= entation, and then for dipole orientation (molecule is rotated so that the = dipole moment lies on z axis). In the beginning of each output, there is pr= inted isotropic parallel component =CE=B3_|| =3D 1/15 * =CE=A3 (=CE=B3_iijj= + =CE=B3_ijji + =CE=B3_ijij). This is one usually discussed in publication= s of NLO topic.
That is what I have dug out up to now, and I am a= ctually also looking for some deeper analysis of Gaussian second hyperpolar= izability output...

=
=
With best wishes,
Igors Mihailovs (engi= neer / PhD student)
Institute of Solid State Physics
University of Latvia

=

--94eb2c086fca881aef0531b3c852-- From owner-chemistry@ccl.net Sat Apr 30 10:17:01 2016 From: "Igors Mihailovs igors.mihailovs0##gmail.com" To: CCL Subject: CCL: Sign of optical Kerr effect Message-Id: <-52160-160430094300-7618-gsRNb1K77zIc7Nz+BmhQSA:server.ccl.net> X-Original-From: Igors Mihailovs Content-Type: multipart/alternative; boundary=001a114f89e0d5ee410531b3ef87 Date: Sat, 30 Apr 2016 16:42:36 +0300 MIME-Version: 1.0 Sent to CCL by: Igors Mihailovs [igors.mihailovs0]=[gmail.com] --001a114f89e0d5ee410531b3ef87 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Dear all, I am curious about how to predict the sign of optical Kerr effect (change of refraction index at high light intensity). The absolute value correlates well with our =CE=B3_|| calculations, but how to get that sign? One my idea= was that as sign expresses increase or decrease in refraction index, this may have something to do with mutual orientation of main axis of polarizability ellipsoid and that of the second-hyperpolarizability hyperellipsoid. This is by analogy with dipole moment and the first hyperpolarizability =CE=B2. = But how can I vectorize 3=C3=973=C3=973=C3=973 tensor of =CE=B3? Is there any t= heoretically justified formula for this, like for =CE=B2_i =3D 1/3 =CE=A3(i<>j) (=CE=B2_= ijj + =CE=B2_jij + =CE=B2_jji) ? Kind regards, Igors Mihailovs (engineer / PhD student) Institute of Solid State Physics University of Latvia --001a114f89e0d5ee410531b3ef87 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Dear all,

I am curious about how to pre= dict the sign of optical Kerr effect (change of refraction index at high li= ght intensity). The absolute value correlates well with our =CE=B3_|| calcu= lations, but how to get that sign? One my idea was that as sign expresses i= ncrease or decrease in refraction index, this may have something to do with= mutual orientation of main axis of polarizability ellipsoid and that of th= e second-hyperpolarizability hyperellipsoid. This is by analogy with dipole= moment and the first hyperpolarizability =CE=B2. But how can I vectorize 3= =C3=973=C3=973=C3=973 tensor of =CE=B3? Is there any theoretically justifie= d formula for this, like for =CE=B2_i =3D 1/3 =CE=A3(i<>j) (=CE=B2_ij= j + =CE=B2_jij + =CE=B2_jji) ?

Kind regards,
Igors Mihailovs (engineer / PhD s= tudent)
Institute of Solid State Physics
Univer= sity of Latvia

=
--001a114f89e0d5ee410531b3ef87-- From owner-chemistry@ccl.net Sat Apr 30 13:36:01 2016 From: "Reeta Felscia felsciadavidphy__gmail.com" To: CCL Subject: CCL:G: Second order Hyperpolarizability Message-Id: <-52161-160430133247-3871-ewLo7Rm734N7K6f3yEZRcA/./server.ccl.net> X-Original-From: Reeta Felscia Content-Type: multipart/alternative; boundary=94eb2c123fe089dd4f0531b72586 Date: Sat, 30 Apr 2016 23:02:42 +0530 MIME-Version: 1.0 Sent to CCL by: Reeta Felscia [felsciadavidphy(a)gmail.com] --94eb2c123fe089dd4f0531b72586 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Dear all, Please don't confuse second order hyperpolarizability with hexadecapole moment. Both are different parameters. For clear idea, please have a look at this paper. "Electric quadrupole and hexadecapole moment, dipole polarizability and hyperpolarizability of the copper tetramer (Cu4) from pseudopotential calculations and a comparison with all-electron ab initio results" On Sat, Apr 30, 2016 at 7:01 PM, Igors Mihailovs igors.mihailovs0[]gmail.co= m wrote: > Dear Reeta, > > There was some time ago discussion about whether hexadecapole moment > corresponds to second hyperpolarizability. Personally I am not physicist = by > education, but what I know is that we usually use =CE=B1, =CE=B2,=CE=B3 a= nd so on from > Taylor series of DIPOLAR electric field, namely =CE=BC_(i, total) =3D =CE= =BC_(i,0) + > =CE=B1_ij=C2=B7E_j + =CE=A3 =CE=B2_ijk=C2=B7E_j=C2=B7E_k + =CE=A3 =CE=B3_= ijkl=C2=B7E_j=C2=B7E_k=C2=B7E_l + =E2=80=A6 > > Returning to Your question itself, Gaussian prints out three different = =CE=B3 > tensors, static one (15 unique components), that for dc Kerr effect (36 > unique components) and for EFISHG (52 unique components). These numbers > follow from field symmetry: in the first case, all frequencies are zeros, > so one can cycle by all indices ijkl; e.g., =CE=B3_xxyz =3D =CE=B3_xxzy = =3D =CE=B3_xyzx =3D > =CE=B3_xyxz =3D =CE=B3_xzyx =3D =CE=B3_xzxy =3D =CE=B3_yxxz =3D =CE=B3_zx= xy. In the second case, only two > last frequencies are 0, whereas first two differ only by sign (direction)= . > Therefore, you can swap ij and you can swap kl, but not anything involvin= g > both these groups. For example, =CE=B3_xzyz =3D =CE=B3_zxyz =3D =CE=B3_zx= zy =3D =CE=B3_xzzy. For > EFISH, only j and k are switchable, so =CE=B3_yyzz =3D =CE=B3_yzyz, but = =CE=B3_zxxz has no > pair. In the most general case, there are 3^4 =3D 81 tensor component (of > course). > Gaussian initially prints all that stuff for input orientation, and then > for dipole orientation (molecule is rotated so that the dipole moment lie= s > on z axis). In the beginning of each output, there is printed isotropic > parallel component =CE=B3_|| =3D 1/15 * =CE=A3 (=CE=B3_iijj + =CE=B3_ijji= + =CE=B3_ijij). This is one > usually discussed in publications of NLO topic. > That is what I have dug out up to now, and I am actually also looking for > some deeper analysis of Gaussian second hyperpolarizability output... > > With best wishes, > Igors Mihailovs (engineer / PhD student) > Institute of Solid State Physics > University of Latvia > > > --94eb2c123fe089dd4f0531b72586 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Dear all,
=C2=A0 =C2=A0 =C2=A0 Please don&#= 39;t confuse second order hyperpolarizability with hexadecapole moment. Bot= h are different parameters. For clear idea, please have a look at this pape= r.=C2=A0
"Electric quadrupole and hexadecapole moment, dipol= e polarizability and hyperpolarizability of the copper tetramer (Cu4) from = pseudopotential calculations and a comparison with all-electron ab initio r= esults"


On Sat, Apr 30, 2016 at 7:01 PM, Igors Mihailovs igor= s.mihailovs0[]gmail.com = <owner-chem= istry*o*ccl.net> wrote:
Dear Reeta,

There was some time a= go discussion about whether hexadecapole moment corresponds to second hyper= polarizability. Personally I am not physicist by education, but what I know= is that we usually use =CE=B1, =CE=B2,=CE=B3 and so on from Taylor series = of DIPOLAR electric field, namely =CE=BC_(i, total) =3D =CE=BC_(i,0) + =CE= =B1_ij=C2=B7E_j + =CE=A3 =CE=B2_ijk=C2=B7E_j=C2=B7E_k + =CE=A3 =CE=B3_ijkl= =C2=B7E_j=C2=B7E_k=C2=B7E_l + =E2=80=A6

Returning = to Your question itself, Gaussian prints out three different =CE=B3 tensors= , static one (15 unique components), that for dc Kerr effect (36 unique com= ponents) and for EFISHG (52 unique components). These numbers follow from f= ield symmetry: in the first case, all frequencies are zeros, so one can cyc= le by all indices ijkl; e.g., =CE=B3_xxyz =3D =CE=B3_xxzy =3D =CE=B3_xyzx = =3D =CE=B3_xyxz =3D =CE=B3_xzyx =3D =CE=B3_xzxy =3D =CE=B3_yxxz =3D =CE=B3_= zxxy. In the second case, only two last frequencies are 0, whereas first tw= o differ only by sign (direction). Therefore, you can swap ij and you can s= wap kl, but not anything involving both these groups. For example, =CE=B3_x= zyz =3D =CE=B3_zxyz =3D =CE=B3_zxzy =3D =CE=B3_xzzy. For EFISH, only j and = k are switchable, so =CE=B3_yyzz =3D =CE=B3_yzyz, but =CE=B3_zxxz has no pa= ir. In the most general case, there are 3^4 =3D 81 tensor component (of cou= rse).
Gaussian initially prints all that stuff for input orientat= ion, and then for dipole orientation (molecule is rotated so that the dipol= e moment lies on z axis). In the beginning of each output, there is printed= isotropic parallel component =CE=B3_|| =3D 1/15 * =CE=A3 (=CE=B3_iijj + = =CE=B3_ijji + =CE=B3_ijij). This is one usually discussed in publications o= f NLO topic.
That is what I have dug out up to now, and I am actu= ally also looking for some deeper analysis of Gaussian second hyperpolariza= bility output...

With be= st wishes,
Igors Mihailovs (engineer / PhD student)
=
Institute of Solid State Physics
University of Latvia



--94eb2c123fe089dd4f0531b72586-- From owner-chemistry@ccl.net Sat Apr 30 14:10:01 2016 From: "Reeta Felscia felsciadavidphy###gmail.com" To: CCL Subject: CCL:G: Second order Hyperpolarizability Message-Id: <-52162-160430133640-4272-OEvQ4LBIfQEyMQCxyQ2k8A[A]server.ccl.net> X-Original-From: Reeta Felscia Content-Type: multipart/alternative; boundary=001a1143b1aa6886af0531b7332e Date: Sat, 30 Apr 2016 23:06:34 +0530 MIME-Version: 1.0 Sent to CCL by: Reeta Felscia [felsciadavidphy~!~gmail.com] --001a1143b1aa6886af0531b7332e Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Thank you Igors Mihailovs. On Sat, Apr 30, 2016 at 11:02 PM, Reeta Felscia wrote: > Dear all, > Please don't confuse second order hyperpolarizability with > hexadecapole moment. Both are different parameters. For clear idea, pleas= e > have a look at this paper. > "Electric quadrupole and hexadecapole moment, dipole polarizability and > hyperpolarizability of the copper tetramer (Cu4) from pseudopotential > calculations and a comparison with all-electron ab initio results" > > > On Sat, Apr 30, 2016 at 7:01 PM, Igors Mihailovs igors.mihailovs0[] > gmail.com wrote: > >> Dear Reeta, >> >> There was some time ago discussion about whether hexadecapole moment >> corresponds to second hyperpolarizability. Personally I am not physicist= by >> education, but what I know is that we usually use =CE=B1, =CE=B2,=CE=B3 = and so on from >> Taylor series of DIPOLAR electric field, namely =CE=BC_(i, total) =3D = =CE=BC_(i,0) + >> =CE=B1_ij=C2=B7E_j + =CE=A3 =CE=B2_ijk=C2=B7E_j=C2=B7E_k + =CE=A3 =CE=B3= _ijkl=C2=B7E_j=C2=B7E_k=C2=B7E_l + =E2=80=A6 >> >> Returning to Your question itself, Gaussian prints out three different = =CE=B3 >> tensors, static one (15 unique components), that for dc Kerr effect (36 >> unique components) and for EFISHG (52 unique components). These numbers >> follow from field symmetry: in the first case, all frequencies are zeros= , >> so one can cycle by all indices ijkl; e.g., =CE=B3_xxyz =3D =CE=B3_xxzy = =3D =CE=B3_xyzx =3D >> =CE=B3_xyxz =3D =CE=B3_xzyx =3D =CE=B3_xzxy =3D =CE=B3_yxxz =3D =CE=B3_z= xxy. In the second case, only two >> last frequencies are 0, whereas first two differ only by sign (direction= ). >> Therefore, you can swap ij and you can swap kl, but not anything involvi= ng >> both these groups. For example, =CE=B3_xzyz =3D =CE=B3_zxyz =3D =CE=B3_z= xzy =3D =CE=B3_xzzy. For >> EFISH, only j and k are switchable, so =CE=B3_yyzz =3D =CE=B3_yzyz, but = =CE=B3_zxxz has no >> pair. In the most general case, there are 3^4 =3D 81 tensor component (o= f >> course). >> Gaussian initially prints all that stuff for input orientation, and then >> for dipole orientation (molecule is rotated so that the dipole moment li= es >> on z axis). In the beginning of each output, there is printed isotropic >> parallel component =CE=B3_|| =3D 1/15 * =CE=A3 (=CE=B3_iijj + =CE=B3_ijj= i + =CE=B3_ijij). This is one >> usually discussed in publications of NLO topic. >> That is what I have dug out up to now, and I am actually also looking fo= r >> some deeper analysis of Gaussian second hyperpolarizability output... >> >> With best wishes, >> Igors Mihailovs (engineer / PhD student) >> Institute of Solid State Physics >> University of Latvia >> >> >> > --001a1143b1aa6886af0531b7332e Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Thank you=C2=A0Igors Mihailovs.=C2=A0
=



On Sat, Apr 30, 2016 at 11:02 PM, Reeta Felscia <felsciadavidphy^^gmail.com> wrote:
Dear all,
=C2=A0 =C2=A0 =C2= =A0 Please don't confuse second order hyperpolarizability with hexadeca= pole moment. Both are different parameters. For clear idea, please have a l= ook at this paper.=C2=A0
"Electric quadrupole and hexadecapo= le moment, dipole polarizability and hyperpolarizability of the copper tetr= amer (Cu4) from pseudopotential calculations and a comparison with all-elec= tron ab initio results"


On Sat, Apr 30, 2016 at 7:01 PM, Igors Mihailovs igors.mihailovs0[]gmail.com &= lt;owner-chemi= stry^^ccl.net> wrote:
Dear Reeta,

There was some time ag= o discussion about whether hexadecapole moment corresponds to second hyperp= olarizability. Personally I am not physicist by education, but what I know = is that we usually use =CE=B1, =CE=B2,=CE=B3 and so on from Taylor series o= f DIPOLAR electric field, namely =CE=BC_(i, total) =3D =CE=BC_(i,0) + =CE= =B1_ij=C2=B7E_j + =CE=A3 =CE=B2_ijk=C2=B7E_j=C2=B7E_k + =CE=A3 =CE=B3_ijkl= =C2=B7E_j=C2=B7E_k=C2=B7E_l + =E2=80=A6

Returning = to Your question itself, Gaussian prints out three different =CE=B3 tensors= , static one (15 unique components), that for dc Kerr effect (36 unique com= ponents) and for EFISHG (52 unique components). These numbers follow from f= ield symmetry: in the first case, all frequencies are zeros, so one can cyc= le by all indices ijkl; e.g., =CE=B3_xxyz =3D =CE=B3_xxzy =3D =CE=B3_xyzx = =3D =CE=B3_xyxz =3D =CE=B3_xzyx =3D =CE=B3_xzxy =3D =CE=B3_yxxz =3D =CE=B3_= zxxy. In the second case, only two last frequencies are 0, whereas first tw= o differ only by sign (direction). Therefore, you can swap ij and you can s= wap kl, but not anything involving both these groups. For example, =CE=B3_x= zyz =3D =CE=B3_zxyz =3D =CE=B3_zxzy =3D =CE=B3_xzzy. For EFISH, only j and = k are switchable, so =CE=B3_yyzz =3D =CE=B3_yzyz, but =CE=B3_zxxz has no pa= ir. In the most general case, there are 3^4 =3D 81 tensor component (of cou= rse).
Gaussian initially prints all that stuff for input orientat= ion, and then for dipole orientation (molecule is rotated so that the dipol= e moment lies on z axis). In the beginning of each output, there is printed= isotropic parallel component =CE=B3_|| =3D 1/15 * =CE=A3 (=CE=B3_iijj + = =CE=B3_ijji + =CE=B3_ijij). This is one usually discussed in publications o= f NLO topic.
That is what I have dug out up to now, and I am actu= ally also looking for some deeper analysis of Gaussian second hyperpolariza= bility output...

With be= st wishes,
Igors Mihailovs (engineer / PhD student)
=
Institute of Solid State Physics
University of Latvia




--001a1143b1aa6886af0531b7332e-- From owner-chemistry@ccl.net Sat Apr 30 18:25:01 2016 From: "Axel Kohlmeyer a.kohlmeyer*|*temple.edu" To: CCL Subject: CCL: LAMMPS tutorial and Materials Simulation Symposium -.- Temple, August 15 Message-Id: <-52163-160430144742-9969-UI6tqm9BNCzcdESD3ZqyzQ-.-server.ccl.net> X-Original-From: "Axel Kohlmeyer" Date: Sat, 30 Apr 2016 14:47:41 -0400 Sent to CCL by: "Axel Kohlmeyer" [a.kohlmeyer.:.temple.edu] We are pleased to announce our annual summer molecular dynamics training event: Molecular Dynamics for Modern Materials with LAMMPS, is an intense 4-day tutorial for using the LAMMPS molecular dynamics software. The tutorial is to be held at Temple University main campus in Philadelphia, PA on August 15-18 2016 and is now open for registration. (this the week *before* the fall 2016 meeting of the American Chemical Society, also in Philadelphia). The tutorial provides an in-depth introduction to basic functionality and features of LAMMPS and standard simulation protocols for a wide variety of MD applications with a focus on modeling materials properties for fundamental research and engineering applications. No previous knowledge of LAMMPS is required, but some familiarity with concepts of MD and statistical mechanics are expected. The tutorial is divided into a series of lectures by LAMMPS and MD experts in the mornings and hands-on sessions supervised by experienced LAMMPS users in the afternoons. Lecturers include LAMMPS core developers Steve Plimpton and Axel Kohlmeyer, and MD simulation experts Giacomo Fiorin and Chris MacDermaid > from Temple's Institute for Computational Molecular Science. For a full list of the tutorial faculty, please see the tutorial homepage at: http://goo.gl/PpnS6J Please note that there is NO FEE to attend this tutorial, there is no travel support, there will be no meals provided. Space is limited to about 70 participants. Registration is required and includes a short questionnaire to help select participants, should there be more applications than available seats. The registration deadline is June 1st, 2016. For any questions regarding participating in the tutorial, please contact Chris MacDermaid at chris.macdermaid%%gmail.com The tutorial is followed by a 1-day symposium Molecular dynamics of materials from assembly to fracture on Friday, August 19th, 2016 from 9am to 5pm in Temple University's Science Education and Research Center (SERC), also on the main campus in Philadelphia, PA. This symposium is sponsored by the Temple Materials Institute with a program of invited speakers and a poster session. Registration for this symposium and to present posters is forthcoming, but accepted participants of the tutorial are pre-registered and will be given the opportunity to present a poster during the symposium's poster session. We hope to see you there! Chris MacDermaid, Giacomo Fiorin, Axel Kohlmeyer Institute for Computational Molecular Science Temple University, Philadelphia PA 19122 From owner-chemistry@ccl.net Sat Apr 30 21:13:00 2016 From: "David A Case david.case===rutgers.edu" To: CCL Subject: CCL: Release of Amber16 and AmberTools16 Message-Id: <-52164-160430204024-11669-oHIyc6HhGLZaiQ9YcCPTqQ{:}server.ccl.net> X-Original-From: David A Case Content-Disposition: inline Content-Type: text/plain; charset=us-ascii Date: Sat, 30 Apr 2016 20:40:18 -0400 MIME-Version: 1.0 Sent to CCL by: David A Case [david.case-#-rutgers.edu] The Amber development team is pleased to announce the release of Amber16 and AmberTools16. These are significant updates from the the previous releases; an overview of what is changed is available at: http://ambermd.org Briefly, there are new force fields, improved workflows for system preparation and analyis, and major updates to the sampling and free energy capabilities of the pmemd program. The Amber 2016 Reference Manual is avialable online, both for reference, and if you want to see if Amber might fit your needs: http://ambermd.org/doc12/Amber16.pdf As in earlier releases, AmberTools16 is distributed under an open source license, whereas Amber16 requires users to obtain a license from UCSF. To get AmberTools16, go to http://ambermd.org/#AmberTools, and click on "Download AmberTools16". To license Amber16, please visit http://ambermd.org/#obtain, and follow the instructions there. Thanks to everyone on the Amber team who worked really hard to get this done. Special shout-out to Jason Swails, Hai Nguyen and Scott Brozell for help in preparing the release. See http://ambermd.org/contributors.html for a fuller list of who has contributed. ....dave case for the Amber development team